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

C27H32ClN7OS2 — CID 4212785

IUPAC2-[[4-(3-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[5-(diethylamino)pentan-2-yl]-1,3-thiazole-4-carboxamide
SMILESCCN(CC)CCCC(C)NC(=O)c1csc(CSc2nnc(-c3cccnc3)n2-c2cccc(Cl)c2)n1
InChIInChI=1S/C27H32ClN7OS2/c1-4-34(5-2)14-8-9-19(3)30-26(36)23-17-37-24(31-23)18-38-27-33-32-25(20-10-7-13-29-16-20)35(27)22-12-6-11-21(28)15-22/h6-7,10-13,15-17,19H,4-5,8-9,14,18H2,1-3H3,(H,30,36)
InChIKeyDWOKZHLTNMVIEZ-UHFFFAOYSA-N
MW570.19 g/mol
LogP5.97
Rot. Bonds13

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

2-[[4-(3-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[5-(diethylamino)pentan-2-yl]-1,3-thiazole-4-carboxamide (PubChem CID 4212785) has the molecular formula C27H32ClN7OS2 and a molecular weight of 570.19 g/mol. Its IUPAC name is 2-[[4-(3-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[5-(diethylamino)pentan-2-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[4-(3-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[5-(diethylamino)pentan-2-yl]-1,3-thiazole-4-carboxamide
PubChem CID4212785
Molecular FormulaC27H32ClN7OS2
Molecular Weight570.19 g/mol
Exact Mass569.18
IUPAC Name2-[[4-(3-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[5-(diethylamino)pentan-2-yl]-1,3-thiazole-4-carboxamide
SMILESCCN(CC)CCCC(C)NC(=O)c1csc(CSc2nnc(-c3cccnc3)n2-c2cccc(Cl)c2)n1
InChIInChI=1S/C27H32ClN7OS2/c1-4-34(5-2)14-8-9-19(3)30-26(36)23-17-37-24(31-23)18-38-27-33-32-25(20-10-7-13-29-16-20)35(27)22-12-6-11-21(28)15-22/h6-7,10-13,15-17,19H,4-5,8-9,14,18H2,1-3H3,(H,30,36)
InChIKeyDWOKZHLTNMVIEZ-UHFFFAOYSA-N
XLogP5.97
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.19
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[4-(3-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[5-(diethylamino)pentan-2-yl]-1,3-thiazole-4-carboxamide with MolForge

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Related Compounds

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-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide
CID 3427850
2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide
CID 3947142
2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-phenylbutan-2-yl)-1,3-thiazole-4-carboxamide
CID 3996253
[2-[[4-(3-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 3328084
N-[2-(2,4-dichlorophenyl)ethyl]-2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 3514100
2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
CID 5000986
N-(3-methylbutan-2-yl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 5040117
N-(1-phenylethyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 3967894
[4-(3-chlorophenyl)piperazin-1-yl]-[2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone
CID 3455837
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
N-(4-phenylbutan-2-yl)-2-[[5-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 3947166

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[5-(diethylamino)pentan-2-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[4-(3-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[5-(diethylamino)pentan-2-yl]-1,3-thiazole-4-carboxamide (CID 4212785) is 2-[[4-(3-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[5-(diethylamino)pentan-2-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[4-(3-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[5-(diethylamino)pentan-2-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[4-(3-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[5-(diethylamino)pentan-2-yl]-1,3-thiazole-4-carboxamide is CCN(CC)CCCC(C)NC(=O)c1csc(CSc2nnc(-c3cccnc3)n2-c2cccc(Cl)c2)n1.
What is the InChIKey of 2-[[4-(3-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[5-(diethylamino)pentan-2-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is DWOKZHLTNMVIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN7OS2/c1-4-34(5-2)14-8-9-19(3)30-26(36)23-17-37-24(31-23)18-38-27-33-32-25(20-10-7-13-29-16-20)35(27)22-12-6-11-21(28)15-22/h6-7,10-13,15-17,19H,4-5,8-9,14,18H2,1-3H3,(H,30,36).
What are the key properties of 2-[[4-(3-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[5-(diethylamino)pentan-2-yl]-1,3-thiazole-4-carboxamide?
2-[[4-(3-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[5-(diethylamino)pentan-2-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 570.19 g/mol, XLogP of 5.97, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[5-(diethylamino)pentan-2-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 4212785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).