N-[(1S)-1-[5-(2-anilino-2-oxoethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]benzamide

C22H23N5O3S — CID 2224247

IUPACN-[(1S)-1-[5-(2-anilino-2-oxoethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]benzamide
SMILESC=CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@@H](CO)NC(=O)c1ccccc1
InChIInChI=1S/C22H23N5O3S/c1-2-13-27-20(18(14-28)24-21(30)16-9-5-3-6-10-16)25-26-22(27)31-15-19(29)23-17-11-7-4-8-12-17/h2-12,18,28H,1,13-15H2,(H,23,29)(H,24,30)/t18-/m1/s1
InChIKeyNBAMKNGSEWOAQM-GOSISDBHSA-N
MW437.53 g/mol
LogP2.66
Rot. Bonds10

About N-[(1S)-1-[5-(2-anilino-2-oxoethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]benzamide

N-[(1S)-1-[5-(2-anilino-2-oxoethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]benzamide (PubChem CID 2224247) has the molecular formula C22H23N5O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is N-[(1S)-1-[5-(2-anilino-2-oxoethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]benzamide.

Molecular Properties

Compound NameN-[(1S)-1-[5-(2-anilino-2-oxoethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]benzamide
PubChem CID2224247
Molecular FormulaC22H23N5O3S
Molecular Weight437.53 g/mol
Exact Mass437.15
IUPAC NameN-[(1S)-1-[5-(2-anilino-2-oxoethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]benzamide
SMILESC=CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@@H](CO)NC(=O)c1ccccc1
InChIInChI=1S/C22H23N5O3S/c1-2-13-27-20(18(14-28)24-21(30)16-9-5-3-6-10-16)25-26-22(27)31-15-19(29)23-17-11-7-4-8-12-17/h2-12,18,28H,1,13-15H2,(H,23,29)(H,24,30)/t18-/m1/s1
InChIKeyNBAMKNGSEWOAQM-GOSISDBHSA-N
XLogP2.66
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[2-hydroxy-1-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 2966709
N-[1-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 21379175
N-[(1R)-2-hydroxy-1-[5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 42560367
N-[1-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 21379165
N-[1-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 21379173
N-[(1S)-2-hydroxy-1-[5-[2-oxo-2-(pyridin-3-ylamino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
CID 95730947
N-[(1S)-1-[5-[2-(4-iodoanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126348725
N-[(1R)-1-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide
CID 124554134
N-[(1S)-1-[5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126356357
2-[[5-[(1S)-2-hydroxy-1-[(4-methoxybenzoyl)amino]ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 95795018
N-[2-hydroxy-1-[5-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
CID 4588390
N-[1-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 21379226

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-(2-anilino-2-oxoethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]benzamide?
The IUPAC name of N-[(1S)-1-[5-(2-anilino-2-oxoethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]benzamide (CID 2224247) is N-[(1S)-1-[5-(2-anilino-2-oxoethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]benzamide.
What is the SMILES notation for N-[(1S)-1-[5-(2-anilino-2-oxoethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]benzamide?
The canonical SMILES for N-[(1S)-1-[5-(2-anilino-2-oxoethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]benzamide is C=CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@@H](CO)NC(=O)c1ccccc1.
What is the InChIKey of N-[(1S)-1-[5-(2-anilino-2-oxoethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]benzamide?
The InChIKey is NBAMKNGSEWOAQM-GOSISDBHSA-N. The full InChI is InChI=1S/C22H23N5O3S/c1-2-13-27-20(18(14-28)24-21(30)16-9-5-3-6-10-16)25-26-22(27)31-15-19(29)23-17-11-7-4-8-12-17/h2-12,18,28H,1,13-15H2,(H,23,29)(H,24,30)/t18-/m1/s1.
What are the key properties of N-[(1S)-1-[5-(2-anilino-2-oxoethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]benzamide?
N-[(1S)-1-[5-(2-anilino-2-oxoethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]benzamide has a molecular weight of 437.53 g/mol, XLogP of 2.66, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[5-(2-anilino-2-oxoethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]benzamide is sourced from PubChem (CID 2224247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).