2-chloro-N-[(1S)-1-[4-ethyl-5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide

C27H34ClN5O2S — CID 41140661

IUPAC2-chloro-N-[(1S)-1-[4-ethyl-5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
SMILESCCc1cccc(C)c1NC(=O)CSc1nnc([C@H](CC(C)C)NC(=O)c2ccccc2Cl)n1CC
InChIInChI=1S/C27H34ClN5O2S/c1-6-19-12-10-11-18(5)24(19)30-23(34)16-36-27-32-31-25(33(27)7-2)22(15-17(3)4)29-26(35)20-13-8-9-14-21(20)28/h8-14,17,22H,6-7,15-16H2,1-5H3,(H,29,35)(H,30,34)/t22-/m0/s1
InChIKeyMNIPLTBBSXRTPL-QFIPXVFZSA-N
MW528.12 g/mol
LogP6.07
Rot. Bonds11

About 2-chloro-N-[(1S)-1-[4-ethyl-5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide

2-chloro-N-[(1S)-1-[4-ethyl-5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide (PubChem CID 41140661) has the molecular formula C27H34ClN5O2S and a molecular weight of 528.12 g/mol. Its IUPAC name is 2-chloro-N-[(1S)-1-[4-ethyl-5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(1S)-1-[4-ethyl-5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
PubChem CID41140661
Molecular FormulaC27H34ClN5O2S
Molecular Weight528.12 g/mol
Exact Mass527.21
IUPAC Name2-chloro-N-[(1S)-1-[4-ethyl-5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
SMILESCCc1cccc(C)c1NC(=O)CSc1nnc([C@H](CC(C)C)NC(=O)c2ccccc2Cl)n1CC
InChIInChI=1S/C27H34ClN5O2S/c1-6-19-12-10-11-18(5)24(19)30-23(34)16-36-27-32-31-25(33(27)7-2)22(15-17(3)4)29-26(35)20-13-8-9-14-21(20)28/h8-14,17,22H,6-7,15-16H2,1-5H3,(H,29,35)(H,30,34)/t22-/m0/s1
InChIKeyMNIPLTBBSXRTPL-QFIPXVFZSA-N
XLogP6.07
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.12
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-N-[(1R)-1-[5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126357580
2-chloro-N-[(1R)-1-[4-ethyl-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126346817
2-chloro-N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126369057
2-chloro-N-[(1S)-1-[4-ethyl-5-[2-(4-iodo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126355450
2-chloro-N-[(1S)-1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 2198102
2-chloro-N-[(1S)-1-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126359575
2-chloro-N-[(1R)-1-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126356604
2-chloro-N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126370706
2-chloro-N-[(1R)-1-[4-ethyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126358871
4-chloro-N-[(1R)-1-[4-ethyl-5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 1021694
2-chloro-N-[(1S)-1-[4-ethyl-5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126364065
N-[1-[5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 21379164

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1S)-1-[4-ethyl-5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide?
The IUPAC name of 2-chloro-N-[(1S)-1-[4-ethyl-5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide (CID 41140661) is 2-chloro-N-[(1S)-1-[4-ethyl-5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide.
What is the SMILES notation for 2-chloro-N-[(1S)-1-[4-ethyl-5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide?
The canonical SMILES for 2-chloro-N-[(1S)-1-[4-ethyl-5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide is CCc1cccc(C)c1NC(=O)CSc1nnc([C@H](CC(C)C)NC(=O)c2ccccc2Cl)n1CC.
What is the InChIKey of 2-chloro-N-[(1S)-1-[4-ethyl-5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide?
The InChIKey is MNIPLTBBSXRTPL-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H34ClN5O2S/c1-6-19-12-10-11-18(5)24(19)30-23(34)16-36-27-32-31-25(33(27)7-2)22(15-17(3)4)29-26(35)20-13-8-9-14-21(20)28/h8-14,17,22H,6-7,15-16H2,1-5H3,(H,29,35)(H,30,34)/t22-/m0/s1.
What are the key properties of 2-chloro-N-[(1S)-1-[4-ethyl-5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide?
2-chloro-N-[(1S)-1-[4-ethyl-5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide has a molecular weight of 528.12 g/mol, XLogP of 6.07, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1S)-1-[4-ethyl-5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide is sourced from PubChem (CID 41140661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).