1-[[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]amino]-N,N-diethylcyclohexane-1-carboxamide

C21H27N3O2S — CID 55982303

IUPAC1-[[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]amino]-N,N-diethylcyclohexane-1-carboxamide
SMILESCCN(CC)C(=O)C1(NC(=O)/C=C/c2nc3ccccc3s2)CCCCC1
InChIInChI=1S/C21H27N3O2S/c1-3-24(4-2)20(26)21(14-8-5-9-15-21)23-18(25)12-13-19-22-16-10-6-7-11-17(16)27-19/h6-7,10-13H,3-5,8-9,14-15H2,1-2H3,(H,23,25)/b13-12+
InChIKeyBRSYGKJCIDMBOO-OUKQBFOZSA-N
MW385.53 g/mol
LogP4.00
Rot. Bonds6

About 1-[[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]amino]-N,N-diethylcyclohexane-1-carboxamide

1-[[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]amino]-N,N-diethylcyclohexane-1-carboxamide (PubChem CID 55982303) has the molecular formula C21H27N3O2S and a molecular weight of 385.53 g/mol. Its IUPAC name is 1-[[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]amino]-N,N-diethylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-[[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]amino]-N,N-diethylcyclohexane-1-carboxamide
PubChem CID55982303
Molecular FormulaC21H27N3O2S
Molecular Weight385.53 g/mol
Exact Mass385.18
IUPAC Name1-[[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]amino]-N,N-diethylcyclohexane-1-carboxamide
SMILESCCN(CC)C(=O)C1(NC(=O)/C=C/c2nc3ccccc3s2)CCCCC1
InChIInChI=1S/C21H27N3O2S/c1-3-24(4-2)20(26)21(14-8-5-9-15-21)23-18(25)12-13-19-22-16-10-6-7-11-17(16)27-19/h6-7,10-13H,3-5,8-9,14-15H2,1-2H3,(H,23,25)/b13-12+
InChIKeyBRSYGKJCIDMBOO-OUKQBFOZSA-N
XLogP4.00
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(1-adamantyl)-3-(1,3-benzothiazol-2-yl)prop-2-enamide
CID 7732481
(E)-3-(1,3-benzothiazol-2-yl)-N-cyclohexyl-N-ethylprop-2-enamide
CID 55520338
(E)-3-(1,3-benzothiazol-2-yl)-N-cyclohexylprop-2-enamide
CID 7732680
(Z)-3-(1,3-benzothiazol-2-yl)-N-[(2R)-2-(diethylamino)-2-phenylethyl]prop-2-enamide
CID 97359697
(E)-3-(1,3-benzothiazol-2-yl)-N,N-dibutylprop-2-enamide
CID 55598803
(E)-3-(1,3-benzothiazol-2-yl)-N-[(1R,2R)-2-methylcyclohexyl]prop-2-enamide
CID 7478852
(E)-3-(1,3-benzothiazol-2-yl)-N-(2-methylcyclohexyl)prop-2-enamide
CID 6211925
3-(1,3-benzothiazol-2-yl)-N-(3-methylbutyl)prop-2-enamide
CID 4805937
(E)-3-(1,3-benzothiazol-2-yl)-N-[[(1S,2S)-2-hydroxycyclohexyl]methyl]prop-2-enamide
CID 95775249
(E)-3-(1,3-benzothiazol-2-yl)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]prop-2-enamide
CID 55671490
N-[3-(azepan-1-yl)propyl]-3-(1,3-benzothiazol-2-yl)prop-2-enamide
CID 76858411
(E)-3-(1,3-benzothiazol-2-yl)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethylprop-2-enamide
CID 134061546

Frequently Asked Questions

What is the IUPAC name of 1-[[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]amino]-N,N-diethylcyclohexane-1-carboxamide?
The IUPAC name of 1-[[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]amino]-N,N-diethylcyclohexane-1-carboxamide (CID 55982303) is 1-[[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]amino]-N,N-diethylcyclohexane-1-carboxamide.
What is the SMILES notation for 1-[[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]amino]-N,N-diethylcyclohexane-1-carboxamide?
The canonical SMILES for 1-[[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]amino]-N,N-diethylcyclohexane-1-carboxamide is CCN(CC)C(=O)C1(NC(=O)/C=C/c2nc3ccccc3s2)CCCCC1.
What is the InChIKey of 1-[[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]amino]-N,N-diethylcyclohexane-1-carboxamide?
The InChIKey is BRSYGKJCIDMBOO-OUKQBFOZSA-N. The full InChI is InChI=1S/C21H27N3O2S/c1-3-24(4-2)20(26)21(14-8-5-9-15-21)23-18(25)12-13-19-22-16-10-6-7-11-17(16)27-19/h6-7,10-13H,3-5,8-9,14-15H2,1-2H3,(H,23,25)/b13-12+.
What are the key properties of 1-[[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]amino]-N,N-diethylcyclohexane-1-carboxamide?
1-[[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]amino]-N,N-diethylcyclohexane-1-carboxamide has a molecular weight of 385.53 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]amino]-N,N-diethylcyclohexane-1-carboxamide is sourced from PubChem (CID 55982303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).