N-cyclopropyl-4-[(E)-3-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]anilino]-3-oxoprop-1-enyl]benzamide

C22H21N5O2S — CID 55981133

IUPACN-cyclopropyl-4-[(E)-3-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]anilino]-3-oxoprop-1-enyl]benzamide
SMILESCn1cnnc1Sc1ccc(NC(=O)/C=C/c2ccc(C(=O)NC3CC3)cc2)cc1
InChIInChI=1S/C22H21N5O2S/c1-27-14-23-26-22(27)30-19-11-9-17(10-12-19)24-20(28)13-4-15-2-5-16(6-3-15)21(29)25-18-7-8-18/h2-6,9-14,18H,7-8H2,1H3,(H,24,28)(H,25,29)/b13-4+
InChIKeyFMXXPFOZDMVELH-YIXHJXPBSA-N
MW419.51 g/mol
LogP3.51
Rot. Bonds7

About N-cyclopropyl-4-[(E)-3-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]anilino]-3-oxoprop-1-enyl]benzamide

N-cyclopropyl-4-[(E)-3-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]anilino]-3-oxoprop-1-enyl]benzamide (PubChem CID 55981133) has the molecular formula C22H21N5O2S and a molecular weight of 419.51 g/mol. Its IUPAC name is N-cyclopropyl-4-[(E)-3-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]anilino]-3-oxoprop-1-enyl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[(E)-3-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]anilino]-3-oxoprop-1-enyl]benzamide
PubChem CID55981133
Molecular FormulaC22H21N5O2S
Molecular Weight419.51 g/mol
Exact Mass419.14
IUPAC NameN-cyclopropyl-4-[(E)-3-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]anilino]-3-oxoprop-1-enyl]benzamide
SMILESCn1cnnc1Sc1ccc(NC(=O)/C=C/c2ccc(C(=O)NC3CC3)cc2)cc1
InChIInChI=1S/C22H21N5O2S/c1-27-14-23-26-22(27)30-19-11-9-17(10-12-19)24-20(28)13-4-15-2-5-16(6-3-15)21(29)25-18-7-8-18/h2-6,9-14,18H,7-8H2,1H3,(H,24,28)(H,25,29)/b13-4+
InChIKeyFMXXPFOZDMVELH-YIXHJXPBSA-N
XLogP3.51
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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(E)-3-[4-(diethylsulfamoyl)phenyl]-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]prop-2-enamide
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N-cyclopropyl-4-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]benzamide
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N-cyclopropyl-4-[(E)-3-oxo-3-(pyridin-3-ylamino)prop-1-enyl]benzamide
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N-cyclopropyl-4-[(E)-3-(2,3-dihydro-1H-inden-5-ylamino)-3-oxoprop-1-enyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[(E)-3-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]anilino]-3-oxoprop-1-enyl]benzamide?
The IUPAC name of N-cyclopropyl-4-[(E)-3-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]anilino]-3-oxoprop-1-enyl]benzamide (CID 55981133) is N-cyclopropyl-4-[(E)-3-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]anilino]-3-oxoprop-1-enyl]benzamide.
What is the SMILES notation for N-cyclopropyl-4-[(E)-3-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]anilino]-3-oxoprop-1-enyl]benzamide?
The canonical SMILES for N-cyclopropyl-4-[(E)-3-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]anilino]-3-oxoprop-1-enyl]benzamide is Cn1cnnc1Sc1ccc(NC(=O)/C=C/c2ccc(C(=O)NC3CC3)cc2)cc1.
What is the InChIKey of N-cyclopropyl-4-[(E)-3-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]anilino]-3-oxoprop-1-enyl]benzamide?
The InChIKey is FMXXPFOZDMVELH-YIXHJXPBSA-N. The full InChI is InChI=1S/C22H21N5O2S/c1-27-14-23-26-22(27)30-19-11-9-17(10-12-19)24-20(28)13-4-15-2-5-16(6-3-15)21(29)25-18-7-8-18/h2-6,9-14,18H,7-8H2,1H3,(H,24,28)(H,25,29)/b13-4+.
What are the key properties of N-cyclopropyl-4-[(E)-3-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]anilino]-3-oxoprop-1-enyl]benzamide?
N-cyclopropyl-4-[(E)-3-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]anilino]-3-oxoprop-1-enyl]benzamide has a molecular weight of 419.51 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[(E)-3-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]anilino]-3-oxoprop-1-enyl]benzamide is sourced from PubChem (CID 55981133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).