4-[4-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide

C24H22ClN5OS2 — CID 60564893

IUPAC4-[4-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide
SMILESNC(=O)c1ccc(-c2nc(CSc3nnc(-c4ccccc4Cl)n3C3CCCC3)cs2)cc1
InChIInChI=1S/C24H22ClN5OS2/c25-20-8-4-3-7-19(20)22-28-29-24(30(22)18-5-1-2-6-18)33-14-17-13-32-23(27-17)16-11-9-15(10-12-16)21(26)31/h3-4,7-13,18H,1-2,5-6,14H2,(H2,26,31)
InChIKeyKMMWQFAKAUDDHH-UHFFFAOYSA-N
MW496.06 g/mol
LogP6.23
Rot. Bonds7

About 4-[4-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide

4-[4-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide (PubChem CID 60564893) has the molecular formula C24H22ClN5OS2 and a molecular weight of 496.06 g/mol. Its IUPAC name is 4-[4-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-[4-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide
PubChem CID60564893
Molecular FormulaC24H22ClN5OS2
Molecular Weight496.06 g/mol
Exact Mass495.10
IUPAC Name4-[4-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide
SMILESNC(=O)c1ccc(-c2nc(CSc3nnc(-c4ccccc4Cl)n3C3CCCC3)cs2)cc1
InChIInChI=1S/C24H22ClN5OS2/c25-20-8-4-3-7-19(20)22-28-29-24(30(22)18-5-1-2-6-18)33-14-17-13-32-23(27-17)16-11-9-15(10-12-16)21(26)31/h3-4,7-13,18H,1-2,5-6,14H2,(H2,26,31)
InChIKeyKMMWQFAKAUDDHH-UHFFFAOYSA-N
XLogP6.23
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.06
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[4-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide with MolForge

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Related Compounds

4-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-propan-2-yl-1,3-thiazole
CID 38866446
3-benzylsulfanyl-5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazole
CID 16500731
4-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 2112972
3-(2-chlorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-cyclopentyl-1,2,4-triazole
CID 7191918
2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine
CID 7171593
4-[[5-(2-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 19728213
4-[4-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide
CID 55997389
N-[2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide
CID 16571736
3-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-cyclopropyl-1,2,4-oxadiazole
CID 60564894
4-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-thiophen-3-yl-1,3-thiazole
CID 8841500
4-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
CID 2111850
butyl 2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 52891662

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 4-[4-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide (CID 60564893) is 4-[4-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 4-[4-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 4-[4-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide is NC(=O)c1ccc(-c2nc(CSc3nnc(-c4ccccc4Cl)n3C3CCCC3)cs2)cc1.
What is the InChIKey of 4-[4-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide?
The InChIKey is KMMWQFAKAUDDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5OS2/c25-20-8-4-3-7-19(20)22-28-29-24(30(22)18-5-1-2-6-18)33-14-17-13-32-23(27-17)16-11-9-15(10-12-16)21(26)31/h3-4,7-13,18H,1-2,5-6,14H2,(H2,26,31).
What are the key properties of 4-[4-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide?
4-[4-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 496.06 g/mol, XLogP of 6.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 60564893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).