3-(1,3-benzothiazol-2-yl)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]propanamide

C22H24ClN3OS — CID 8590097

IUPAC3-(1,3-benzothiazol-2-yl)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]propanamide
SMILESO=C(CCc1nc2ccccc2s1)NC1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H24ClN3OS/c23-17-7-5-16(6-8-17)15-26-13-11-18(12-14-26)24-21(27)9-10-22-25-19-3-1-2-4-20(19)28-22/h1-8,18H,9-15H2,(H,24,27)
InChIKeyGBVSQPDYLPWKKA-UHFFFAOYSA-N
MW413.97 g/mol
LogP4.66
Rot. Bonds6

About 3-(1,3-benzothiazol-2-yl)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]propanamide

3-(1,3-benzothiazol-2-yl)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]propanamide (PubChem CID 8590097) has the molecular formula C22H24ClN3OS and a molecular weight of 413.97 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]propanamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]propanamide
PubChem CID8590097
Molecular FormulaC22H24ClN3OS
Molecular Weight413.97 g/mol
Exact Mass413.13
IUPAC Name3-(1,3-benzothiazol-2-yl)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]propanamide
SMILESO=C(CCc1nc2ccccc2s1)NC1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H24ClN3OS/c23-17-7-5-16(6-8-17)15-26-13-11-18(12-14-26)24-21(27)9-10-22-25-19-3-1-2-4-20(19)28-22/h1-8,18H,9-15H2,(H,24,27)
InChIKeyGBVSQPDYLPWKKA-UHFFFAOYSA-N
XLogP4.66
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.97
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-benzothiazol-2-yl)-N-(1-benzylpyrrolidin-3-yl)propanamide
CID 17440094
3-(1,3-benzothiazol-2-yl)-N-cyclopentylpropanamide
CID 9215184
4-[3-(1,3-benzothiazol-2-yl)propanoylamino]-N-phenylpiperidine-1-carboxamide
CID 55502240
4-[3-(1,3-benzothiazol-2-yl)propanoylamino]cyclohexane-1-carboxylic acid
CID 163306556
4-(1,3-benzothiazol-2-yl)-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]butanamide
CID 56551795
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(4-ethylphenyl)propanamide
CID 55428414
3-(1,3-benzothiazol-2-yl)-N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]propanamide
CID 91922601
ethyl 4-[4-(1,3-benzothiazol-2-yl)butanoylamino]piperidine-1-carboxylate
CID 31843835
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-(4-hydroxyphenyl)acetamide
CID 78822391
6-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]naphthalene-2-carboxylic acid
CID 24745006
3-(1,3-benzothiazol-2-yl)-N-[(1S,2S)-2-methylcyclohexyl]propanamide
CID 9404918
3-(1,3-benzoxazol-2-yl)-N-(1-benzylpiperidin-4-yl)propanamide
CID 39754999

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]propanamide?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]propanamide (CID 8590097) is 3-(1,3-benzothiazol-2-yl)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]propanamide.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]propanamide?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]propanamide is O=C(CCc1nc2ccccc2s1)NC1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]propanamide?
The InChIKey is GBVSQPDYLPWKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3OS/c23-17-7-5-16(6-8-17)15-26-13-11-18(12-14-26)24-21(27)9-10-22-25-19-3-1-2-4-20(19)28-22/h1-8,18H,9-15H2,(H,24,27).
What are the key properties of 3-(1,3-benzothiazol-2-yl)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]propanamide?
3-(1,3-benzothiazol-2-yl)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]propanamide has a molecular weight of 413.97 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]propanamide is sourced from PubChem (CID 8590097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).