(2S)-N-cyclopentyl-2-(4-fluorophenyl)-2-(N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetamide

C30H30FN5O2S — CID 98091759

IUPAC(2S)-N-cyclopentyl-2-(4-fluorophenyl)-2-(N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetamide
SMILESCn1c(SCC(=O)N(c2ccccc2)[C@H](C(=O)NC2CCCC2)c2ccc(F)cc2)nnc1-c1ccccc1
InChIInChI=1S/C30H30FN5O2S/c1-35-28(22-10-4-2-5-11-22)33-34-30(35)39-20-26(37)36(25-14-6-3-7-15-25)27(21-16-18-23(31)19-17-21)29(38)32-24-12-8-9-13-24/h2-7,10-11,14-19,24,27H,8-9,12-13,20H2,1H3,(H,32,38)/t27-/m0/s1
InChIKeyAJYBDEGUMQTCOZ-MHZLTWQESA-N
MW543.67 g/mol
LogP5.55
Rot. Bonds9

About (2S)-N-cyclopentyl-2-(4-fluorophenyl)-2-(N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetamide

(2S)-N-cyclopentyl-2-(4-fluorophenyl)-2-(N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetamide (PubChem CID 98091759) has the molecular formula C30H30FN5O2S and a molecular weight of 543.67 g/mol. Its IUPAC name is (2S)-N-cyclopentyl-2-(4-fluorophenyl)-2-(N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetamide.

Molecular Properties

Compound Name(2S)-N-cyclopentyl-2-(4-fluorophenyl)-2-(N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetamide
PubChem CID98091759
Molecular FormulaC30H30FN5O2S
Molecular Weight543.67 g/mol
Exact Mass543.21
IUPAC Name(2S)-N-cyclopentyl-2-(4-fluorophenyl)-2-(N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetamide
SMILESCn1c(SCC(=O)N(c2ccccc2)[C@H](C(=O)NC2CCCC2)c2ccc(F)cc2)nnc1-c1ccccc1
InChIInChI=1S/C30H30FN5O2S/c1-35-28(22-10-4-2-5-11-22)33-34-30(35)39-20-26(37)36(25-14-6-3-7-15-25)27(21-16-18-23(31)19-17-21)29(38)32-24-12-8-9-13-24/h2-7,10-11,14-19,24,27H,8-9,12-13,20H2,1H3,(H,32,38)/t27-/m0/s1
InChIKeyAJYBDEGUMQTCOZ-MHZLTWQESA-N
XLogP5.55
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.67
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-tert-butyl-2-(4-methoxyphenyl)-2-(N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetamide
CID 3181958
N-cyclohexyl-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 16518606
N-(cyclohexylcarbamoyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2639765
2-(N-(2-chloroacetyl)-4-fluoroanilino)-N-cyclohexyl-2-phenylacetamide
CID 53364514
2-(4-chloro-N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)-N-cyclohexylacetamide
CID 1156117
(2S)-2-(4-chlorophenyl)-N-cyclohexyl-2-(N-[2-[[4-(furan-2-ylmethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]anilino)acetamide
CID 1156139
N-cyclohexyl-2-(4-methoxy-N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetamide
CID 1156119
(2R)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclohexyl-2-(4-fluorophenyl)acetamide
CID 1152828
N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-3,5-dimethyl-N-phenyl-1,2-oxazole-4-carboxamide
CID 3210626
N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(4-methylphenyl)-5-phenyl-1H-pyrrole-2-carboxamide
CID 3180640
N-cyclopentyl-2-(4-fluorophenyl)-2-(4-methyl-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)acetamide
CID 3190125
N-cyclopentyl-2-(4-fluoro-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-2-pyridin-4-ylacetamide
CID 3180504

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclopentyl-2-(4-fluorophenyl)-2-(N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetamide?
The IUPAC name of (2S)-N-cyclopentyl-2-(4-fluorophenyl)-2-(N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetamide (CID 98091759) is (2S)-N-cyclopentyl-2-(4-fluorophenyl)-2-(N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetamide.
What is the SMILES notation for (2S)-N-cyclopentyl-2-(4-fluorophenyl)-2-(N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetamide?
The canonical SMILES for (2S)-N-cyclopentyl-2-(4-fluorophenyl)-2-(N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetamide is Cn1c(SCC(=O)N(c2ccccc2)[C@H](C(=O)NC2CCCC2)c2ccc(F)cc2)nnc1-c1ccccc1.
What is the InChIKey of (2S)-N-cyclopentyl-2-(4-fluorophenyl)-2-(N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetamide?
The InChIKey is AJYBDEGUMQTCOZ-MHZLTWQESA-N. The full InChI is InChI=1S/C30H30FN5O2S/c1-35-28(22-10-4-2-5-11-22)33-34-30(35)39-20-26(37)36(25-14-6-3-7-15-25)27(21-16-18-23(31)19-17-21)29(38)32-24-12-8-9-13-24/h2-7,10-11,14-19,24,27H,8-9,12-13,20H2,1H3,(H,32,38)/t27-/m0/s1.
What are the key properties of (2S)-N-cyclopentyl-2-(4-fluorophenyl)-2-(N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetamide?
(2S)-N-cyclopentyl-2-(4-fluorophenyl)-2-(N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetamide has a molecular weight of 543.67 g/mol, XLogP of 5.55, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclopentyl-2-(4-fluorophenyl)-2-(N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetamide is sourced from PubChem (CID 98091759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).