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Chemical ID: 5897737

CCCC(=O)N1CCN(CC1C)c2cc(nc(n2)SCC(=O)N3CCC4(CC3)OCCO4)Cl

Chemical ID:

5897737

Name [?]:

1-[4-[6-chloro-2-(1,4-dioxa-8-azaspiro[4.5]dec-8-ylcarbonylmethylsulfanyl)pyrimidin-4-yl]-2-methyl-piperazin-1-yl]butan-1-one

SMILES [?]:

CCCC(=O)N1CCN(CC1C)c2cc(nc(n2)SCC(=O)N3CCC4(CC3)OCCO4)Cl

InChi [?]:

InChI=1/C22H32ClN5O4S/c1-3-4-19(29)28-10-9-27(14-16(28)2)18-13-17(23)24-21(25-18)33-15-20(30)26-7-5-22(6-8-26)31-11-12-32-22/h13,16H,3-12,14-15H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,12,2,3,25,27,24,28,8,7,30,31,14,10,20,11,15,13,4,21,17,26,33,16,18,23,9,6,5,22,29,32,19/E:(5,6)(7,8)(11,12)(31,32)/rA:33cCCCCONCCNCCCCCCNCNSCCONCCCCCOCCOCl/rB:s1;s2;s3;d4;s4;s6;s7;s8;s9;s6s10;s11;s9;s13;d14;s15;d16;d13s17;s17;s19;s20;d21;s21;s23;s24;s25;s26;s23s27;s26;s29;s30;s26s31;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₃₂ClN₅O₄S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	2

ZAP Information [?]

Total:	12.2813
Area:	733.881
Solvation:	-6.0657
Coulombic:	-65.9865

Bond Count [?]

All:	36
Single:	31
Double:	5
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	498.039
H-Bond Donors:	0
H-Bond Acceptors:	7
XLogP:	2.06
LogP (Chemaxon):	3.21

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value