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

C24H26N6O2S3 — CID 4573167

IUPAC2-[[4-(3-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide
SMILESCc1cccc(-n2c(SCc3nc(C(=O)NCCN4CCOCC4)cs3)nnc2-c2cccs2)c1
InChIInChI=1S/C24H26N6O2S3/c1-17-4-2-5-18(14-17)30-22(20-6-3-13-33-20)27-28-24(30)35-16-21-26-19(15-34-21)23(31)25-7-8-29-9-11-32-12-10-29/h2-6,13-15H,7-12,16H2,1H3,(H,25,31)
InChIKeyFCNSRHPNGPVXGB-UHFFFAOYSA-N
MW526.71 g/mol
LogP4.12
Rot. Bonds9

About 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

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 (PubChem CID 4573167) has the molecular formula C24H26N6O2S3 and a molecular weight of 526.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[4-(3-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide
PubChem CID4573167
Molecular FormulaC24H26N6O2S3
Molecular Weight526.71 g/mol
Exact Mass526.13
IUPAC Name2-[[4-(3-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide
SMILESCc1cccc(-n2c(SCc3nc(C(=O)NCCN4CCOCC4)cs3)nnc2-c2cccs2)c1
InChIInChI=1S/C24H26N6O2S3/c1-17-4-2-5-18(14-17)30-22(20-6-3-13-33-20)27-28-24(30)35-16-21-26-19(15-34-21)23(31)25-7-8-29-9-11-32-12-10-29/h2-6,13-15H,7-12,16H2,1H3,(H,25,31)
InChIKeyFCNSRHPNGPVXGB-UHFFFAOYSA-N
XLogP4.12
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.71
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 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-pyrrolidin-1-ylethyl)-1,3-thiazole-4-carboxamide
CID 5107578
2-[[4-(3-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-propyl-1,3-thiazole-4-carboxamide
CID 3981230
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-[[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
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
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide
CID 4040669
2-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide
CID 3978495
N-(2-morpholin-4-ylethyl)-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 42741449
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-(2-fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide
CID 3498869
N-butyl-2-[[4-(3-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 3997059

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-morpholin-4-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-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide (CID 4573167) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(-n2c(SCc3nc(C(=O)NCCN4CCOCC4)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-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is FCNSRHPNGPVXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O2S3/c1-17-4-2-5-18(14-17)30-22(20-6-3-13-33-20)27-28-24(30)35-16-21-26-19(15-34-21)23(31)25-7-8-29-9-11-32-12-10-29/h2-6,13-15H,7-12,16H2,1H3,(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-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide?
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 has a molecular weight of 526.71 g/mol, XLogP of 4.12, 9 rotatable bonds, 1 hydrogen bond donors, and 10 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-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 4573167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).