N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C18H19ClN4OS2 — CID 7181909

IUPACN-[(1S)-1-(4-chlorophenyl)ethyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)N[C@@H](C)c2ccc(Cl)cc2)nnc1-c1cccs1
InChIInChI=1S/C18H19ClN4OS2/c1-3-23-17(15-5-4-10-25-15)21-22-18(23)26-11-16(24)20-12(2)13-6-8-14(19)9-7-13/h4-10,12H,3,11H2,1-2H3,(H,20,24)/t12-/m0/s1
InChIKeyNPBQHKYUEGDTEW-LBPRGKRZSA-N
MW406.96 g/mol
LogP4.65
Rot. Bonds7

About N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 7181909) has the molecular formula C18H19ClN4OS2 and a molecular weight of 406.96 g/mol. Its IUPAC name is N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-chlorophenyl)ethyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID7181909
Molecular FormulaC18H19ClN4OS2
Molecular Weight406.96 g/mol
Exact Mass406.07
IUPAC NameN-[(1S)-1-(4-chlorophenyl)ethyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)N[C@@H](C)c2ccc(Cl)cc2)nnc1-c1cccs1
InChIInChI=1S/C18H19ClN4OS2/c1-3-23-17(15-5-4-10-25-15)21-22-18(23)26-11-16(24)20-12(2)13-6-8-14(19)9-7-13/h4-10,12H,3,11H2,1-2H3,(H,20,24)/t12-/m0/s1
InChIKeyNPBQHKYUEGDTEW-LBPRGKRZSA-N
XLogP4.65
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.96
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2586497
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(2-methylphenyl)ethyl]acetamide
CID 18097647
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-pentan-2-yl]acetamide
CID 2704496
N-[1-(4-chlorophenyl)ethyl]-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112780431
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 3369409
2-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide
CID 2562636
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylbutan-2-yl)acetamide
CID 6915654
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-2-phenylpropyl]acetamide
CID 7181840
(2S)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
CID 7266226
N-[1-(3,4-dimethylphenyl)ethyl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 46661799
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide
CID 2586416
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 2448165

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 7181909) is N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCn1c(SCC(=O)N[C@@H](C)c2ccc(Cl)cc2)nnc1-c1cccs1.
What is the InChIKey of N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is NPBQHKYUEGDTEW-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H19ClN4OS2/c1-3-23-17(15-5-4-10-25-15)21-22-18(23)26-11-16(24)20-12(2)13-6-8-14(19)9-7-13/h4-10,12H,3,11H2,1-2H3,(H,20,24)/t12-/m0/s1.
What are the key properties of N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 406.96 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 7181909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).