(2S)-2-[[4-ethyl-5-[(2-oxoazepan-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)propanamide

C26H31N5O2S — CID 41189869

IUPAC(2S)-2-[[4-ethyl-5-[(2-oxoazepan-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)propanamide
SMILESCCn1c(CN2CCCCCC2=O)nnc1S[C@@H](C)C(=O)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C26H31N5O2S/c1-3-31-23(18-30-17-11-5-8-16-24(30)32)28-29-26(31)34-19(2)25(33)27-22-15-10-9-14-21(22)20-12-6-4-7-13-20/h4,6-7,9-10,12-15,19H,3,5,8,11,16-18H2,1-2H3,(H,27,33)/t19-/m0/s1
InChIKeyVCSXOSZWSAGOIO-IBGZPJMESA-N
MW477.63 g/mol
LogP4.99
Rot. Bonds8

About (2S)-2-[[4-ethyl-5-[(2-oxoazepan-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)propanamide

(2S)-2-[[4-ethyl-5-[(2-oxoazepan-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)propanamide (PubChem CID 41189869) has the molecular formula C26H31N5O2S and a molecular weight of 477.63 g/mol. Its IUPAC name is (2S)-2-[[4-ethyl-5-[(2-oxoazepan-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[4-ethyl-5-[(2-oxoazepan-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)propanamide
PubChem CID41189869
Molecular FormulaC26H31N5O2S
Molecular Weight477.63 g/mol
Exact Mass477.22
IUPAC Name(2S)-2-[[4-ethyl-5-[(2-oxoazepan-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)propanamide
SMILESCCn1c(CN2CCCCCC2=O)nnc1S[C@@H](C)C(=O)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C26H31N5O2S/c1-3-31-23(18-30-17-11-5-8-16-24(30)32)28-29-26(31)34-19(2)25(33)27-22-15-10-9-14-21(22)20-12-6-4-7-13-20/h4,6-7,9-10,12-15,19H,3,5,8,11,16-18H2,1-2H3,(H,27,33)/t19-/m0/s1
InChIKeyVCSXOSZWSAGOIO-IBGZPJMESA-N
XLogP4.99
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-ethyl-5-[(2-oxoazepan-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 24580042
2-[[5-[(2-oxopyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-phenylphenyl)propanamide
CID 75862186
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-ethyl-5-[(2-oxoazepan-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41189873
2-[[4-ethyl-5-[(2-oxoazepan-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 7727166
(2R)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)propanamide
CID 9268149
(2S)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylphenyl)propanamide
CID 41291435
2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylphenyl)propanamide
CID 18276254
(2R)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylphenyl)propanamide
CID 7416842
(2R)-2-[[5-[(2-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 1151848
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylphenyl)propanamide
CID 42972151
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
CID 16506690
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-1-ylpropanamide
CID 16506696

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-ethyl-5-[(2-oxoazepan-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)propanamide?
The IUPAC name of (2S)-2-[[4-ethyl-5-[(2-oxoazepan-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)propanamide (CID 41189869) is (2S)-2-[[4-ethyl-5-[(2-oxoazepan-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)propanamide.
What is the SMILES notation for (2S)-2-[[4-ethyl-5-[(2-oxoazepan-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)propanamide?
The canonical SMILES for (2S)-2-[[4-ethyl-5-[(2-oxoazepan-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)propanamide is CCn1c(CN2CCCCCC2=O)nnc1S[C@@H](C)C(=O)Nc1ccccc1-c1ccccc1.
What is the InChIKey of (2S)-2-[[4-ethyl-5-[(2-oxoazepan-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)propanamide?
The InChIKey is VCSXOSZWSAGOIO-IBGZPJMESA-N. The full InChI is InChI=1S/C26H31N5O2S/c1-3-31-23(18-30-17-11-5-8-16-24(30)32)28-29-26(31)34-19(2)25(33)27-22-15-10-9-14-21(22)20-12-6-4-7-13-20/h4,6-7,9-10,12-15,19H,3,5,8,11,16-18H2,1-2H3,(H,27,33)/t19-/m0/s1.
What are the key properties of (2S)-2-[[4-ethyl-5-[(2-oxoazepan-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)propanamide?
(2S)-2-[[4-ethyl-5-[(2-oxoazepan-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)propanamide has a molecular weight of 477.63 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-ethyl-5-[(2-oxoazepan-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)propanamide is sourced from PubChem (CID 41189869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).