N-(3-chlorophenyl)-5-[[2-[(4-ethylphenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide

C21H21ClN4O2S2 — CID 46319519

IUPACN-(3-chlorophenyl)-5-[[2-[(4-ethylphenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCCc1ccc(CNC(=O)CSCc2nnc(C(=O)Nc3cccc(Cl)c3)s2)cc1
InChIInChI=1S/C21H21ClN4O2S2/c1-2-14-6-8-15(9-7-14)11-23-18(27)12-29-13-19-25-26-21(30-19)20(28)24-17-5-3-4-16(22)10-17/h3-10H,2,11-13H2,1H3,(H,23,27)(H,24,28)
InChIKeyHSGZQVPXUHUUBE-UHFFFAOYSA-N
MW461.01 g/mol
LogP4.56
Rot. Bonds9

About N-(3-chlorophenyl)-5-[[2-[(4-ethylphenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide

N-(3-chlorophenyl)-5-[[2-[(4-ethylphenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46319519) has the molecular formula C21H21ClN4O2S2 and a molecular weight of 461.01 g/mol. Its IUPAC name is N-(3-chlorophenyl)-5-[[2-[(4-ethylphenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-5-[[2-[(4-ethylphenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID46319519
Molecular FormulaC21H21ClN4O2S2
Molecular Weight461.01 g/mol
Exact Mass460.08
IUPAC NameN-(3-chlorophenyl)-5-[[2-[(4-ethylphenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCCc1ccc(CNC(=O)CSCc2nnc(C(=O)Nc3cccc(Cl)c3)s2)cc1
InChIInChI=1S/C21H21ClN4O2S2/c1-2-14-6-8-15(9-7-14)11-23-18(27)12-29-13-19-25-26-21(30-19)20(28)24-17-5-3-4-16(22)10-17/h3-10H,2,11-13H2,1H3,(H,23,27)(H,24,28)
InChIKeyHSGZQVPXUHUUBE-UHFFFAOYSA-N
XLogP4.56
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.01
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-chlorophenyl)-5-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 46319501
5-[[2-[(4-ethylphenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46319709
5-[[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl]sulfanylmethyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46319605
N-(3-chlorophenyl)-5-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide
CID 46354720
N-(3-chlorophenyl)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide
CID 46327912
5-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylmethyl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46319623
N-(3-chlorophenyl)-5-[(pentanoylamino)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53099864
N-(3-chlorophenyl)-5-[4-[(4-methoxyphenyl)methylamino]-4-oxobutyl]-1,3,4-thiadiazole-2-carboxamide
CID 46320220
ethyl 4-[[5-[[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carbonyl]amino]benzoate
CID 46319710
N-(3-fluorophenyl)-5-[[2-(3-methylbutylamino)-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 46319630
5-[2-[(4-ethylphenyl)methylamino]-2-oxoethyl]sulfanyl-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46327993
N-(3-chlorophenyl)-5-[[[2-(4-methoxyphenoxy)acetyl]amino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53099856

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-5-[[2-[(4-ethylphenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-5-[[2-[(4-ethylphenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide (CID 46319519) is N-(3-chlorophenyl)-5-[[2-[(4-ethylphenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-5-[[2-[(4-ethylphenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-5-[[2-[(4-ethylphenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide is CCc1ccc(CNC(=O)CSCc2nnc(C(=O)Nc3cccc(Cl)c3)s2)cc1.
What is the InChIKey of N-(3-chlorophenyl)-5-[[2-[(4-ethylphenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is HSGZQVPXUHUUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2S2/c1-2-14-6-8-15(9-7-14)11-23-18(27)12-29-13-19-25-26-21(30-19)20(28)24-17-5-3-4-16(22)10-17/h3-10H,2,11-13H2,1H3,(H,23,27)(H,24,28).
What are the key properties of N-(3-chlorophenyl)-5-[[2-[(4-ethylphenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
N-(3-chlorophenyl)-5-[[2-[(4-ethylphenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 461.01 g/mol, XLogP of 4.56, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-5-[[2-[(4-ethylphenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46319519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).