N-[(1S)-1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide

C23H27N5O2S — CID 126142354

IUPACN-[(1S)-1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1[C@H](C)NC(=O)c1ccccc1
InChIInChI=1S/C23H27N5O2S/c1-5-28-21(17(4)24-22(30)18-9-7-6-8-10-18)26-27-23(28)31-14-20(29)25-19-13-15(2)11-12-16(19)3/h6-13,17H,5,14H2,1-4H3,(H,24,30)(H,25,29)/t17-/m0/s1
InChIKeyWLESMXHIXJOWRC-KRWDZBQOSA-N
MW437.57 g/mol
LogP4.14
Rot. Bonds8

About N-[(1S)-1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide

N-[(1S)-1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 126142354) has the molecular formula C23H27N5O2S and a molecular weight of 437.57 g/mol. Its IUPAC name is N-[(1S)-1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

Compound NameN-[(1S)-1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
PubChem CID126142354
Molecular FormulaC23H27N5O2S
Molecular Weight437.57 g/mol
Exact Mass437.19
IUPAC NameN-[(1S)-1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1[C@H](C)NC(=O)c1ccccc1
InChIInChI=1S/C23H27N5O2S/c1-5-28-21(17(4)24-22(30)18-9-7-6-8-10-18)26-27-23(28)31-14-20(29)25-19-13-15(2)11-12-16(19)3/h6-13,17H,5,14H2,1-4H3,(H,24,30)(H,25,29)/t17-/m0/s1
InChIKeyWLESMXHIXJOWRC-KRWDZBQOSA-N
XLogP4.14
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1R)-1-[4-ethyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126155505
N-[(1R)-1-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 1312903
N-[(1S)-1-[4-ethyl-5-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide
CID 126133699
N-[(1R)-1-[4-ethyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 1315977
N-[(1R)-1-[4-ethyl-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
CID 126136445
N-[(1S)-1-[4-ethyl-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
CID 126136437
N-[(1R)-1-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
CID 126332995
N-[1-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide
CID 2943274
3-[[2-[[4-ethyl-5-[(1R)-1-[(4-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 126155220
N-[1-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 5132770
3,4-dichloro-N-[(1R)-1-[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126361643
N-[(1R)-1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 124525899

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The IUPAC name of N-[(1S)-1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 126142354) is N-[(1S)-1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide.
What is the SMILES notation for N-[(1S)-1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The canonical SMILES for N-[(1S)-1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide is CCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1[C@H](C)NC(=O)c1ccccc1.
What is the InChIKey of N-[(1S)-1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The InChIKey is WLESMXHIXJOWRC-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H27N5O2S/c1-5-28-21(17(4)24-22(30)18-9-7-6-8-10-18)26-27-23(28)31-14-20(29)25-19-13-15(2)11-12-16(19)3/h6-13,17H,5,14H2,1-4H3,(H,24,30)(H,25,29)/t17-/m0/s1.
What are the key properties of N-[(1S)-1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide?
N-[(1S)-1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 437.57 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 126142354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).