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

C24H26ClN5O2S — CID 126362083

IUPAC4-chloro-N-[(1S)-1-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESC=CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H26ClN5O2S/c1-5-13-30-22(17(4)26-23(32)18-9-11-19(25)12-10-18)28-29-24(30)33-14-20(31)27-21-15(2)7-6-8-16(21)3/h5-12,17H,1,13-14H2,2-4H3,(H,26,32)(H,27,31)/t17-/m0/s1
InChIKeyHNNPYSQCQVHLMT-KRWDZBQOSA-N
MW484.03 g/mol
LogP4.96
Rot. Bonds9

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

4-chloro-N-[(1S)-1-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 126362083) has the molecular formula C24H26ClN5O2S and a molecular weight of 484.03 g/mol. Its IUPAC name is 4-chloro-N-[(1S)-1-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(1S)-1-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
PubChem CID126362083
Molecular FormulaC24H26ClN5O2S
Molecular Weight484.03 g/mol
Exact Mass483.15
IUPAC Name4-chloro-N-[(1S)-1-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESC=CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H26ClN5O2S/c1-5-13-30-22(17(4)26-23(32)18-9-11-19(25)12-10-18)28-29-24(30)33-14-20(31)27-21-15(2)7-6-8-16(21)3/h5-12,17H,1,13-14H2,2-4H3,(H,26,32)(H,27,31)/t17-/m0/s1
InChIKeyHNNPYSQCQVHLMT-KRWDZBQOSA-N
XLogP4.96
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.03
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[(1R)-1-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126360519
4-chloro-N-[(1R)-1-[5-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126364603
4-chloro-N-[(1S)-1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126356660
4-chloro-N-[(1S)-1-[5-[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126354669
4-chloro-N-[(1R)-1-[5-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126361862
4-methyl-N-[(1R)-1-[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126363062
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
N-[(1R)-1-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide
CID 126363055
ethyl 4-[[2-[[5-[(1S)-1-[(4-chlorobenzoyl)amino]ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126361250
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-chloro-N-[(1R)-1-[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126364889
N-[(1R)-1-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide
CID 126359558

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1S)-1-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The IUPAC name of 4-chloro-N-[(1S)-1-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 126362083) is 4-chloro-N-[(1S)-1-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide.
What is the SMILES notation for 4-chloro-N-[(1S)-1-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The canonical SMILES for 4-chloro-N-[(1S)-1-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide is C=CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[(1S)-1-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The InChIKey is HNNPYSQCQVHLMT-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H26ClN5O2S/c1-5-13-30-22(17(4)26-23(32)18-9-11-19(25)12-10-18)28-29-24(30)33-14-20(31)27-21-15(2)7-6-8-16(21)3/h5-12,17H,1,13-14H2,2-4H3,(H,26,32)(H,27,31)/t17-/m0/s1.
What are the key properties of 4-chloro-N-[(1S)-1-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?
4-chloro-N-[(1S)-1-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 484.03 g/mol, XLogP of 4.96, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1S)-1-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 126362083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).