N-[(3R,4S)-1-[4-(4-chlorophenyl)cyclohexyl]-4-methyl-2-oxohexan-3-yl]-1,3-benzothiazole-2-carboxamide

C27H31ClN2O2S — CID 143524428

IUPACN-[(3R,4S)-1-[4-(4-chlorophenyl)cyclohexyl]-4-methyl-2-oxohexan-3-yl]-1,3-benzothiazole-2-carboxamide
SMILESCC[C@H](C)[C@@H](NC(=O)c1nc2ccccc2s1)C(=O)CC1CCC(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H31ClN2O2S/c1-3-17(2)25(30-26(32)27-29-22-6-4-5-7-24(22)33-27)23(31)16-18-8-10-19(11-9-18)20-12-14-21(28)15-13-20/h4-7,12-15,17-19,25H,3,8-11,16H2,1-2H3,(H,30,32)/t17-,18?,19?,25+/m0/s1
InChIKeyFTVHTGOYPFGMSO-NJZGTNIQSA-N
MW483.08 g/mol
LogP7.03
Rot. Bonds8

About N-[(3R,4S)-1-[4-(4-chlorophenyl)cyclohexyl]-4-methyl-2-oxohexan-3-yl]-1,3-benzothiazole-2-carboxamide

N-[(3R,4S)-1-[4-(4-chlorophenyl)cyclohexyl]-4-methyl-2-oxohexan-3-yl]-1,3-benzothiazole-2-carboxamide (PubChem CID 143524428) has the molecular formula C27H31ClN2O2S and a molecular weight of 483.08 g/mol. Its IUPAC name is N-[(3R,4S)-1-[4-(4-chlorophenyl)cyclohexyl]-4-methyl-2-oxohexan-3-yl]-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(3R,4S)-1-[4-(4-chlorophenyl)cyclohexyl]-4-methyl-2-oxohexan-3-yl]-1,3-benzothiazole-2-carboxamide
PubChem CID143524428
Molecular FormulaC27H31ClN2O2S
Molecular Weight483.08 g/mol
Exact Mass482.18
IUPAC NameN-[(3R,4S)-1-[4-(4-chlorophenyl)cyclohexyl]-4-methyl-2-oxohexan-3-yl]-1,3-benzothiazole-2-carboxamide
SMILESCC[C@H](C)[C@@H](NC(=O)c1nc2ccccc2s1)C(=O)CC1CCC(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H31ClN2O2S/c1-3-17(2)25(30-26(32)27-29-22-6-4-5-7-24(22)33-27)23(31)16-18-8-10-19(11-9-18)20-12-14-21(28)15-13-20/h4-7,12-15,17-19,25H,3,8-11,16H2,1-2H3,(H,30,32)/t17-,18?,19?,25+/m0/s1
InChIKeyFTVHTGOYPFGMSO-NJZGTNIQSA-N
XLogP7.03
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.08
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 67299735
N-(1-hydroxybutan-2-yl)-1,3-benzothiazole-2-carboxamide
CID 110488503
N-[(2R,3R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-methylbutanamide
CID 71457362
N-[(2S)-2-(dimethylamino)-2-phenylethyl]-1,3-benzothiazole-2-carboxamide
CID 2377381
N-[[1-(dimethylsulfamoyl)piperidin-4-yl]methyl]-1,3-benzothiazole-2-carboxamide
CID 122161792
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CID 166414706
[(1S)-2-(1,3-benzothiazole-2-carbonylamino)-1-phenylethyl]-dimethylazanium
CID 2377380
N-[(E)-(4-chlorophenyl)methylideneamino]-1,3-benzothiazole-2-carboxamide
CID 15366501
1-(1,3-benzothiazol-2-ylmethyl)-3-[1-(4-chlorophenyl)propyl]urea
CID 55502386
1-(1,3-benzothiazol-2-yl)-3-ethylpentan-1-one
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[(2R,3S)-1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]urea
CID 124839142
N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-ethylbenzamide
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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-[4-(4-chlorophenyl)cyclohexyl]-4-methyl-2-oxohexan-3-yl]-1,3-benzothiazole-2-carboxamide?
The IUPAC name of N-[(3R,4S)-1-[4-(4-chlorophenyl)cyclohexyl]-4-methyl-2-oxohexan-3-yl]-1,3-benzothiazole-2-carboxamide (CID 143524428) is N-[(3R,4S)-1-[4-(4-chlorophenyl)cyclohexyl]-4-methyl-2-oxohexan-3-yl]-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for N-[(3R,4S)-1-[4-(4-chlorophenyl)cyclohexyl]-4-methyl-2-oxohexan-3-yl]-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for N-[(3R,4S)-1-[4-(4-chlorophenyl)cyclohexyl]-4-methyl-2-oxohexan-3-yl]-1,3-benzothiazole-2-carboxamide is CC[C@H](C)[C@@H](NC(=O)c1nc2ccccc2s1)C(=O)CC1CCC(c2ccc(Cl)cc2)CC1.
What is the InChIKey of N-[(3R,4S)-1-[4-(4-chlorophenyl)cyclohexyl]-4-methyl-2-oxohexan-3-yl]-1,3-benzothiazole-2-carboxamide?
The InChIKey is FTVHTGOYPFGMSO-NJZGTNIQSA-N. The full InChI is InChI=1S/C27H31ClN2O2S/c1-3-17(2)25(30-26(32)27-29-22-6-4-5-7-24(22)33-27)23(31)16-18-8-10-19(11-9-18)20-12-14-21(28)15-13-20/h4-7,12-15,17-19,25H,3,8-11,16H2,1-2H3,(H,30,32)/t17-,18?,19?,25+/m0/s1.
What are the key properties of N-[(3R,4S)-1-[4-(4-chlorophenyl)cyclohexyl]-4-methyl-2-oxohexan-3-yl]-1,3-benzothiazole-2-carboxamide?
N-[(3R,4S)-1-[4-(4-chlorophenyl)cyclohexyl]-4-methyl-2-oxohexan-3-yl]-1,3-benzothiazole-2-carboxamide has a molecular weight of 483.08 g/mol, XLogP of 7.03, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-[4-(4-chlorophenyl)cyclohexyl]-4-methyl-2-oxohexan-3-yl]-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 143524428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).