N-[deuterio-[4-(2-methyl-1,3-benzothiazol-6-yl)phenyl]methyl]-N-[3-[(E)-prop-1-enyl]phenyl]cyclohexanecarboxamide

C31H32N2OS — CID 157268158

IUPACN-[deuterio-[4-(2-methyl-1,3-benzothiazol-6-yl)phenyl]methyl]-N-[3-[(E)-prop-1-enyl]phenyl]cyclohexanecarboxamide
SMILES[2H]C(c1ccc(-c2ccc3nc(C)sc3c2)cc1)N(C(=O)C1CCCCC1)c1cccc(/C=C/C)c1
InChIInChI=1S/C31H32N2OS/c1-3-8-23-9-7-12-28(19-23)33(31(34)26-10-5-4-6-11-26)21-24-13-15-25(16-14-24)27-17-18-29-30(20-27)35-22(2)32-29/h3,7-9,12-20,26H,4-6,10-11,21H2,1-2H3/b8-3+/i21D
InChIKeyJRXFHXRPCSOSOQ-TTYLIVKHSA-N
MW481.68 g/mol
LogP8.42
Rot. Bonds6

About N-[deuterio-[4-(2-methyl-1,3-benzothiazol-6-yl)phenyl]methyl]-N-[3-[(E)-prop-1-enyl]phenyl]cyclohexanecarboxamide

N-[deuterio-[4-(2-methyl-1,3-benzothiazol-6-yl)phenyl]methyl]-N-[3-[(E)-prop-1-enyl]phenyl]cyclohexanecarboxamide (PubChem CID 157268158) has the molecular formula C31H32N2OS and a molecular weight of 481.68 g/mol. Its IUPAC name is N-[deuterio-[4-(2-methyl-1,3-benzothiazol-6-yl)phenyl]methyl]-N-[3-[(E)-prop-1-enyl]phenyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[deuterio-[4-(2-methyl-1,3-benzothiazol-6-yl)phenyl]methyl]-N-[3-[(E)-prop-1-enyl]phenyl]cyclohexanecarboxamide
PubChem CID157268158
Molecular FormulaC31H32N2OS
Molecular Weight481.68 g/mol
Exact Mass481.23
IUPAC NameN-[deuterio-[4-(2-methyl-1,3-benzothiazol-6-yl)phenyl]methyl]-N-[3-[(E)-prop-1-enyl]phenyl]cyclohexanecarboxamide
SMILES[2H]C(c1ccc(-c2ccc3nc(C)sc3c2)cc1)N(C(=O)C1CCCCC1)c1cccc(/C=C/C)c1
InChIInChI=1S/C31H32N2OS/c1-3-8-23-9-7-12-28(19-23)33(31(34)26-10-5-4-6-11-26)21-24-13-15-25(16-14-24)27-17-18-29-30(20-27)35-22(2)32-29/h3,7-9,12-20,26H,4-6,10-11,21H2,1-2H3/b8-3+/i21D
InChIKeyJRXFHXRPCSOSOQ-TTYLIVKHSA-N
XLogP8.42
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.68
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(E)-3-[3-[cyclohexanecarbonyl-[[4-(2-methyl-1,3-benzothiazol-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoic acid
CID 118367665
(E)-3-[3-[cyclohexanecarbonyl-[deuterio-[4-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)phenyl]methyl]amino]phenyl]prop-2-enoic acid
CID 118367852
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(2-methyl-1,3-benzoxazol-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoate
CID 118370782
N-[[4-(1,2-benzothiazol-5-yl)phenyl]-deuteriomethyl]-N-[3-[(E)-prop-1-enyl]phenyl]cyclohexanecarboxamide;(1S,2S,4R)-N-[(S)-deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;(1R,2R,4S)-N-[(R)-deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;(1S,2S,4R)-N-[(S)-deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;(1R,2S,4S)-N-[(R)-deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;N-[deuterio-[4-(2,3-dimethylbenzimidazol-5-yl)phenyl]methyl]-N-[3-[(E)-prop-1-enyl]phenyl]cyclohexanecarboxamide
CID 161147550
N-[[4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]phenyl]methyl]-N-[3-[(E)-prop-1-enyl]phenyl]cyclohexanecarboxamide
CID 126717056
(E)-3-[3-[[4-(1,3-benzoxazol-6-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoic acid
CID 118367686
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(hydroxymethyl)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
CID 126717139
N-[[4-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]phenyl]methyl]-N-[3-[(E)-prop-1-enyl]phenyl]cyclohexanecarboxamide
CID 126717057
methyl (E)-3-[3-[cyclohexanecarbonyl-[deuterio-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]methyl]amino]phenyl]prop-2-enoate
CID 126652889
methyl (E)-3-[3-[[4-(4-chlorophenyl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate
CID 126717157
3-[3-[[4-(1,2-benzoxazol-5-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoic acid
CID 163876107
methyl (E)-3-[3-[[4-(1,3-benzodioxol-5-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate
CID 10117653

Frequently Asked Questions

What is the IUPAC name of N-[deuterio-[4-(2-methyl-1,3-benzothiazol-6-yl)phenyl]methyl]-N-[3-[(E)-prop-1-enyl]phenyl]cyclohexanecarboxamide?
The IUPAC name of N-[deuterio-[4-(2-methyl-1,3-benzothiazol-6-yl)phenyl]methyl]-N-[3-[(E)-prop-1-enyl]phenyl]cyclohexanecarboxamide (CID 157268158) is N-[deuterio-[4-(2-methyl-1,3-benzothiazol-6-yl)phenyl]methyl]-N-[3-[(E)-prop-1-enyl]phenyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[deuterio-[4-(2-methyl-1,3-benzothiazol-6-yl)phenyl]methyl]-N-[3-[(E)-prop-1-enyl]phenyl]cyclohexanecarboxamide?
The canonical SMILES for N-[deuterio-[4-(2-methyl-1,3-benzothiazol-6-yl)phenyl]methyl]-N-[3-[(E)-prop-1-enyl]phenyl]cyclohexanecarboxamide is [2H]C(c1ccc(-c2ccc3nc(C)sc3c2)cc1)N(C(=O)C1CCCCC1)c1cccc(/C=C/C)c1.
What is the InChIKey of N-[deuterio-[4-(2-methyl-1,3-benzothiazol-6-yl)phenyl]methyl]-N-[3-[(E)-prop-1-enyl]phenyl]cyclohexanecarboxamide?
The InChIKey is JRXFHXRPCSOSOQ-TTYLIVKHSA-N. The full InChI is InChI=1S/C31H32N2OS/c1-3-8-23-9-7-12-28(19-23)33(31(34)26-10-5-4-6-11-26)21-24-13-15-25(16-14-24)27-17-18-29-30(20-27)35-22(2)32-29/h3,7-9,12-20,26H,4-6,10-11,21H2,1-2H3/b8-3+/i21D.
What are the key properties of N-[deuterio-[4-(2-methyl-1,3-benzothiazol-6-yl)phenyl]methyl]-N-[3-[(E)-prop-1-enyl]phenyl]cyclohexanecarboxamide?
N-[deuterio-[4-(2-methyl-1,3-benzothiazol-6-yl)phenyl]methyl]-N-[3-[(E)-prop-1-enyl]phenyl]cyclohexanecarboxamide has a molecular weight of 481.68 g/mol, XLogP of 8.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[deuterio-[4-(2-methyl-1,3-benzothiazol-6-yl)phenyl]methyl]-N-[3-[(E)-prop-1-enyl]phenyl]cyclohexanecarboxamide is sourced from PubChem (CID 157268158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).