N-[1-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide

C27H33N5O2S — CID 21379175

IUPACN-[1-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
SMILESC=CCn1c(SCC(=O)Nc2ccc(CC)cc2)nnc1C(CC(C)C)NC(=O)c1ccccc1
InChIInChI=1S/C27H33N5O2S/c1-5-16-32-25(23(17-19(3)4)29-26(34)21-10-8-7-9-11-21)30-31-27(32)35-18-24(33)28-22-14-12-20(6-2)13-15-22/h5,7-15,19,23H,1,6,16-18H2,2-4H3,(H,28,33)(H,29,34)
InChIKeyYBCACXIXOJHSPJ-UHFFFAOYSA-N
MW491.66 g/mol
LogP5.27
Rot. Bonds12

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

N-[1-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide (PubChem CID 21379175) has the molecular formula C27H33N5O2S and a molecular weight of 491.66 g/mol. Its IUPAC name is N-[1-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide.

Molecular Properties

Compound NameN-[1-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
PubChem CID21379175
Molecular FormulaC27H33N5O2S
Molecular Weight491.66 g/mol
Exact Mass491.24
IUPAC NameN-[1-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
SMILESC=CCn1c(SCC(=O)Nc2ccc(CC)cc2)nnc1C(CC(C)C)NC(=O)c1ccccc1
InChIInChI=1S/C27H33N5O2S/c1-5-16-32-25(23(17-19(3)4)29-26(34)21-10-8-7-9-11-21)30-31-27(32)35-18-24(33)28-22-14-12-20(6-2)13-15-22/h5,7-15,19,23H,1,6,16-18H2,2-4H3,(H,28,33)(H,29,34)
InChIKeyYBCACXIXOJHSPJ-UHFFFAOYSA-N
XLogP5.27
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.66
LogP ≤ 55.27
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-[(1S)-1-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126362249
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-[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-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 21379164
N-[1-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 21379226
N-[(1S)-1-[5-(2-anilino-2-oxoethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]benzamide
CID 2224247
N-[(1R)-1-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide
CID 126359375
3-chloro-N-[1-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 21379336
N-[(1R)-1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide
CID 94858975
2-chloro-N-[(1S)-1-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126359370
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
2-chloro-N-[(1R)-1-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126363663

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide?
The IUPAC name of N-[1-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide (CID 21379175) is N-[1-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide.
What is the SMILES notation for N-[1-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide?
The canonical SMILES for N-[1-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide is C=CCn1c(SCC(=O)Nc2ccc(CC)cc2)nnc1C(CC(C)C)NC(=O)c1ccccc1.
What is the InChIKey of N-[1-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide?
The InChIKey is YBCACXIXOJHSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O2S/c1-5-16-32-25(23(17-19(3)4)29-26(34)21-10-8-7-9-11-21)30-31-27(32)35-18-24(33)28-22-14-12-20(6-2)13-15-22/h5,7-15,19,23H,1,6,16-18H2,2-4H3,(H,28,33)(H,29,34).
What are the key properties of N-[1-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide?
N-[1-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide has a molecular weight of 491.66 g/mol, XLogP of 5.27, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide is sourced from PubChem (CID 21379175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).