N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxopentan-2-yl]-1,3-benzothiazole-2-carboxamide

C25H28ClN3O2S — CID 67299735

IUPACN-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxopentan-2-yl]-1,3-benzothiazole-2-carboxamide
SMILESCCC(C)[C@@H](NC(=O)c1nc2ccccc2s1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H28ClN3O2S/c1-3-16(2)22(28-23(30)24-27-20-6-4-5-7-21(20)32-24)25(31)29-14-12-18(13-15-29)17-8-10-19(26)11-9-17/h4-11,16,18,22H,3,12-15H2,1-2H3,(H,28,30)/t16?,22-/m1/s1
InChIKeyANGUWCDGAKFWIH-VXNXSFHZSA-N
MW470.04 g/mol
LogP5.50
Rot. Bonds6

About N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxopentan-2-yl]-1,3-benzothiazole-2-carboxamide

N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxopentan-2-yl]-1,3-benzothiazole-2-carboxamide (PubChem CID 67299735) has the molecular formula C25H28ClN3O2S and a molecular weight of 470.04 g/mol. Its IUPAC name is N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxopentan-2-yl]-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxopentan-2-yl]-1,3-benzothiazole-2-carboxamide
PubChem CID67299735
Molecular FormulaC25H28ClN3O2S
Molecular Weight470.04 g/mol
Exact Mass469.16
IUPAC NameN-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxopentan-2-yl]-1,3-benzothiazole-2-carboxamide
SMILESCCC(C)[C@@H](NC(=O)c1nc2ccccc2s1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H28ClN3O2S/c1-3-16(2)22(28-23(30)24-27-20-6-4-5-7-21(20)32-24)25(31)29-14-12-18(13-15-29)17-8-10-19(26)11-9-17/h4-11,16,18,22H,3,12-15H2,1-2H3,(H,28,30)/t16?,22-/m1/s1
InChIKeyANGUWCDGAKFWIH-VXNXSFHZSA-N
XLogP5.50
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.04
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3R,4S)-1-[4-(4-chlorophenyl)cyclohexyl]-4-methyl-2-oxohexan-3-yl]-1,3-benzothiazole-2-carboxamide
CID 143524428
N-[(2R,3R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-methylbutanamide
CID 71457362
N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxopentan-2-yl]-2-phenylacetamide
CID 76725466
N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-ethylbenzamide
CID 24759416
N-[1-(4-aminopiperidin-1-yl)-3-methyl-1-oxopentan-2-yl]-4-chlorobenzamide
CID 119372812
4-chloro-N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxopentan-2-yl]benzamide
CID 119634860
4-chloro-N-[3-methyl-1-[4-(methylamino)piperidin-1-yl]-1-oxopentan-2-yl]benzamide;hydrochloride
CID 119559694
N-[1-[(3R)-3-aminopyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-4-chlorobenzamide;hydrochloride
CID 119409193
(2R,3R)-2-amino-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methylpentan-1-one;hydrochloride
CID 67299766
N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyridine-4-carboxamide
CID 24759741
N-[(2S)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 31155313
4-chloro-N-[3-methyl-1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxopentan-2-yl]benzamide;hydrochloride
CID 119542592

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxopentan-2-yl]-1,3-benzothiazole-2-carboxamide?
The IUPAC name of N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxopentan-2-yl]-1,3-benzothiazole-2-carboxamide (CID 67299735) is N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxopentan-2-yl]-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxopentan-2-yl]-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxopentan-2-yl]-1,3-benzothiazole-2-carboxamide is CCC(C)[C@@H](NC(=O)c1nc2ccccc2s1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1.
What is the InChIKey of N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxopentan-2-yl]-1,3-benzothiazole-2-carboxamide?
The InChIKey is ANGUWCDGAKFWIH-VXNXSFHZSA-N. The full InChI is InChI=1S/C25H28ClN3O2S/c1-3-16(2)22(28-23(30)24-27-20-6-4-5-7-21(20)32-24)25(31)29-14-12-18(13-15-29)17-8-10-19(26)11-9-17/h4-11,16,18,22H,3,12-15H2,1-2H3,(H,28,30)/t16?,22-/m1/s1.
What are the key properties of N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxopentan-2-yl]-1,3-benzothiazole-2-carboxamide?
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxopentan-2-yl]-1,3-benzothiazole-2-carboxamide has a molecular weight of 470.04 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxopentan-2-yl]-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 67299735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).