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Chemical ID: 6177679

Chemical ID:

6177679

Name [?]:

N-[5-(2,4,6-trimethylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide

SMILES [?]:

CCCCC(=O)Nc1nnc(s1)c2c(cc(cc2C)C)C

InChi [?]:

InChI=1/C16H21N3OS/c1-5-6-7-13(20)17-16-19-18-15(21-16)14-11(3)8-10(2)9-12(14)4/h8-9H,5-7H2,1-4H3,(H,17,19,20)

InChi Info:

AuxInfo=1/1/N:1,20,19,21,2,3,4,17,15,16,18,14,5,13,11,8,7,10,9,6,12/E:(3,4)(8,9)(11,12)/rA:21nCCCCCONCNNCSCCCCCCCCC/rB:s1;s2;s3;s4;d5;s5;s7;d8;s9;d10;s8s11;s11;s13;d14;s15;d16;d13s17;s18;s16;s14;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₂₁N₃OS
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	10.3902
Area:	523.331
Solvation:	-2.6931
Coulombic:	-25.6673

Bond Count [?]

All:	22
Single:	16
Double:	6
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	303.424
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	5.16
LogP (Chemaxon):	4.41

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value