2-[[4-(3-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-cyclohexyl-1,3-thiazole-4-carboxamide

C24H23ClN6OS2 — CID 3490711

IUPAC2-[[4-(3-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-cyclohexyl-1,3-thiazole-4-carboxamide
SMILESO=C(NC1CCCCC1)c1csc(CSc2nnc(-c3ccncc3)n2-c2cccc(Cl)c2)n1
InChIInChI=1S/C24H23ClN6OS2/c25-17-5-4-8-19(13-17)31-22(16-9-11-26-12-10-16)29-30-24(31)34-15-21-28-20(14-33-21)23(32)27-18-6-2-1-3-7-18/h4-5,8-14,18H,1-3,6-7,15H2,(H,27,32)
InChIKeyBDVXNBTUKGCNAR-UHFFFAOYSA-N
MW511.08 g/mol
LogP5.79
Rot. Bonds7

About 2-[[4-(3-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-cyclohexyl-1,3-thiazole-4-carboxamide

2-[[4-(3-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-cyclohexyl-1,3-thiazole-4-carboxamide (PubChem CID 3490711) has the molecular formula C24H23ClN6OS2 and a molecular weight of 511.08 g/mol. Its IUPAC name is 2-[[4-(3-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-cyclohexyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[4-(3-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-cyclohexyl-1,3-thiazole-4-carboxamide
PubChem CID3490711
Molecular FormulaC24H23ClN6OS2
Molecular Weight511.08 g/mol
Exact Mass510.11
IUPAC Name2-[[4-(3-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-cyclohexyl-1,3-thiazole-4-carboxamide
SMILESO=C(NC1CCCCC1)c1csc(CSc2nnc(-c3ccncc3)n2-c2cccc(Cl)c2)n1
InChIInChI=1S/C24H23ClN6OS2/c25-17-5-4-8-19(13-17)31-22(16-9-11-26-12-10-16)29-30-24(31)34-15-21-28-20(14-33-21)23(32)27-18-6-2-1-3-7-18/h4-5,8-14,18H,1-3,6-7,15H2,(H,27,32)
InChIKeyBDVXNBTUKGCNAR-UHFFFAOYSA-N
XLogP5.79
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.08
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-cyclohexyl-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 1200444
2-[[4-(3-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-piperidin-1-ylethyl)-1,3-thiazole-4-carboxamide
CID 42771930
2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-cyclopropyl-1,3-thiazole-4-carboxamide
CID 3521861
2-[[4-(3-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 5192942
2-[[4-(3-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-piperidin-1-ylethyl)-1,3-thiazole-4-carboxamide
CID 1200287
[2-[[4-(3-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 4007994
N-cyclohexyl-2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 1200153
2-[[4-(3-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-oxoazepan-3-yl)-1,3-thiazole-4-carboxamide
CID 3888707
2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-propyl-1,3-thiazole-4-carboxamide
CID 3536440
2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-4-carboxamide
CID 4537412
2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxamide
CID 4666553
N-[2-(dimethylamino)ethyl]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 3910035

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-cyclohexyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[4-(3-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-cyclohexyl-1,3-thiazole-4-carboxamide (CID 3490711) is 2-[[4-(3-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-cyclohexyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[4-(3-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-cyclohexyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[4-(3-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-cyclohexyl-1,3-thiazole-4-carboxamide is O=C(NC1CCCCC1)c1csc(CSc2nnc(-c3ccncc3)n2-c2cccc(Cl)c2)n1.
What is the InChIKey of 2-[[4-(3-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-cyclohexyl-1,3-thiazole-4-carboxamide?
The InChIKey is BDVXNBTUKGCNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN6OS2/c25-17-5-4-8-19(13-17)31-22(16-9-11-26-12-10-16)29-30-24(31)34-15-21-28-20(14-33-21)23(32)27-18-6-2-1-3-7-18/h4-5,8-14,18H,1-3,6-7,15H2,(H,27,32).
What are the key properties of 2-[[4-(3-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-cyclohexyl-1,3-thiazole-4-carboxamide?
2-[[4-(3-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-cyclohexyl-1,3-thiazole-4-carboxamide has a molecular weight of 511.08 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-cyclohexyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3490711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).