2-[[4-(3-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-4-carboxamide

C24H26N6OS3 — CID 5107578

IUPAC2-[[4-(3-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-4-carboxamide
SMILESCc1cccc(-n2c(SCc3nc(C(=O)NCCN4CCCC4)cs3)nnc2-c2cccs2)c1
InChIInChI=1S/C24H26N6OS3/c1-17-6-4-7-18(14-17)30-22(20-8-5-13-32-20)27-28-24(30)34-16-21-26-19(15-33-21)23(31)25-9-12-29-10-2-3-11-29/h4-8,13-15H,2-3,9-12,16H2,1H3,(H,25,31)
InChIKeyDSUUWUUJHGKENL-UHFFFAOYSA-N
MW510.71 g/mol
LogP4.88
Rot. Bonds9

About 2-[[4-(3-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-4-carboxamide

2-[[4-(3-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-4-carboxamide (PubChem CID 5107578) has the molecular formula C24H26N6OS3 and a molecular weight of 510.71 g/mol. Its IUPAC name is 2-[[4-(3-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[4-(3-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-4-carboxamide
PubChem CID5107578
Molecular FormulaC24H26N6OS3
Molecular Weight510.71 g/mol
Exact Mass510.13
IUPAC Name2-[[4-(3-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-4-carboxamide
SMILESCc1cccc(-n2c(SCc3nc(C(=O)NCCN4CCCC4)cs3)nnc2-c2cccs2)c1
InChIInChI=1S/C24H26N6OS3/c1-17-6-4-7-18(14-17)30-22(20-8-5-13-32-20)27-28-24(30)34-16-21-26-19(15-33-21)23(31)25-9-12-29-10-2-3-11-29/h4-8,13-15H,2-3,9-12,16H2,1H3,(H,25,31)
InChIKeyDSUUWUUJHGKENL-UHFFFAOYSA-N
XLogP4.88
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.71
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[4-(3-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-4-carboxamide with MolForge

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Related Compounds

2-[[4-(3-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide
CID 4573167
2-[[4-(3-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-propyl-1,3-thiazole-4-carboxamide
CID 3981230
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-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-4-carboxamide
CID 4537412
3,4-dihydro-1H-isoquinolin-2-yl-[2-[[4-(3-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone
CID 1200489
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-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-piperidin-1-ylethyl)-1,3-oxazole-4-carboxamide
CID 1199187
2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-propyl-1,3-thiazole-4-carboxamide
CID 3536440
N-butyl-2-[[4-(3-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 3997059
2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide
CID 4208404
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
4-(3-methylphenyl)-3-prop-2-ynylsulfanyl-5-thiophen-2-yl-1,2,4-triazole
CID 7112686

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[4-(3-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-4-carboxamide (CID 5107578) is 2-[[4-(3-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[4-(3-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[4-(3-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-4-carboxamide is Cc1cccc(-n2c(SCc3nc(C(=O)NCCN4CCCC4)cs3)nnc2-c2cccs2)c1.
What is the InChIKey of 2-[[4-(3-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is DSUUWUUJHGKENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6OS3/c1-17-6-4-7-18(14-17)30-22(20-8-5-13-32-20)27-28-24(30)34-16-21-26-19(15-33-21)23(31)25-9-12-29-10-2-3-11-29/h4-8,13-15H,2-3,9-12,16H2,1H3,(H,25,31).
What are the key properties of 2-[[4-(3-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-4-carboxamide?
2-[[4-(3-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 510.71 g/mol, XLogP of 4.88, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 5107578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).