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Chemical ID: 6004508
Chemical ID:
6004508
Name [?]:
N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]ethyl]cyclopentanecarboxamide
SMILES [?]:
CC(C(=O)Nc1nnc(s1)c2ccc(cc2)OC)NC(=O)C3CCCC3
InChi [?]:
InChI=1/C18H22N4O3S/c1-11(19-16(24)12-5-3-4-6-12)15(23)20-18-22-21-17(26-18)13-7-9-14(25-2)10-8-13/h7-12H,3-6H2,1-2H3,(H,19,24)(H,20,22,23)
InChi Info:
AuxInfo=1/1/N:1,18,24,25,23,26,12,16,13,15,2,22,11,14,3,20,9,6,19,5,8,7,4,21,17,10/E:(3,4)(5,6)(7,8)(9,10)/rA:26cCCCONCNNCSCCCCCCOCNCOCCCCC/rB:s1;s2;d3;s3;s5;d6;s7;d8;s6s9;s9;s11;d12;s13;d14;d11s15;s14;s17;s2;s19;d20;s20;s22;s23;s24;s22s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H22N4O3S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.4493 |
Area: | 605.842 |
Solvation: | -4.69677 |
Coulombic: | -53.6788 |
Bond Count [?]
All: | 28 |
Single: | 21 |
Double: | 7 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 374.458 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 3.42 |
LogP (Chemaxon): | 2.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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