4-[3-(1,3-benzothiazol-2-yl)propanoylamino]-N-phenylpiperidine-1-carboxamide

C22H24N4O2S — CID 55502240

IUPAC4-[3-(1,3-benzothiazol-2-yl)propanoylamino]-N-phenylpiperidine-1-carboxamide
SMILESO=C(CCc1nc2ccccc2s1)NC1CCN(C(=O)Nc2ccccc2)CC1
InChIInChI=1S/C22H24N4O2S/c27-20(10-11-21-25-18-8-4-5-9-19(18)29-21)23-17-12-14-26(15-13-17)22(28)24-16-6-2-1-3-7-16/h1-9,17H,10-15H2,(H,23,27)(H,24,28)
InChIKeyXJTVTJHXTFYAMA-UHFFFAOYSA-N
MW408.53 g/mol
LogP4.04
Rot. Bonds5

About 4-[3-(1,3-benzothiazol-2-yl)propanoylamino]-N-phenylpiperidine-1-carboxamide

4-[3-(1,3-benzothiazol-2-yl)propanoylamino]-N-phenylpiperidine-1-carboxamide (PubChem CID 55502240) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is 4-[3-(1,3-benzothiazol-2-yl)propanoylamino]-N-phenylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[3-(1,3-benzothiazol-2-yl)propanoylamino]-N-phenylpiperidine-1-carboxamide
PubChem CID55502240
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC Name4-[3-(1,3-benzothiazol-2-yl)propanoylamino]-N-phenylpiperidine-1-carboxamide
SMILESO=C(CCc1nc2ccccc2s1)NC1CCN(C(=O)Nc2ccccc2)CC1
InChIInChI=1S/C22H24N4O2S/c27-20(10-11-21-25-18-8-4-5-9-19(18)29-21)23-17-12-14-26(15-13-17)22(28)24-16-6-2-1-3-7-16/h1-9,17H,10-15H2,(H,23,27)(H,24,28)
InChIKeyXJTVTJHXTFYAMA-UHFFFAOYSA-N
XLogP4.04
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-benzothiazol-2-yl)-N-cyclopentylpropanamide
CID 9215184
3-(1,3-benzothiazol-2-yl)-N-(1-benzylpyrrolidin-3-yl)propanamide
CID 17440094
4-[3-(1,3-benzothiazol-2-yl)propanoylamino]cyclohexane-1-carboxylic acid
CID 163306556
ethyl 4-[4-(1,3-benzothiazol-2-yl)butanoylamino]piperidine-1-carboxylate
CID 31843835
3-(1,3-benzothiazol-2-yl)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]propanamide
CID 8590097
4-[3-(4-methyl-1,2,4-triazol-3-yl)propanoylamino]-N-phenylpiperidine-1-carboxamide
CID 77091525
1-N-(1,3-benzothiazol-2-ylmethyl)-4-N-phenylpiperidine-1,4-dicarboxamide
CID 36900031
4-(3-cyclopentylpropanoylamino)-N-phenylpiperidine-1-carboxamide
CID 46700387
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
N-(4-aminocyclohexyl)-4-(1,3-benzothiazol-2-yl)butanamide;dihydrochloride
CID 119478669
4-[3-(2,4-dimethylphenyl)propanoylamino]-N-phenylpiperidine-1-carboxamide
CID 51324491
ethyl 4-[2-(1,3-benzothiazol-2-yl)ethylamino]piperidine-1-carboxylate
CID 57059005

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,3-benzothiazol-2-yl)propanoylamino]-N-phenylpiperidine-1-carboxamide?
The IUPAC name of 4-[3-(1,3-benzothiazol-2-yl)propanoylamino]-N-phenylpiperidine-1-carboxamide (CID 55502240) is 4-[3-(1,3-benzothiazol-2-yl)propanoylamino]-N-phenylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[3-(1,3-benzothiazol-2-yl)propanoylamino]-N-phenylpiperidine-1-carboxamide?
The canonical SMILES for 4-[3-(1,3-benzothiazol-2-yl)propanoylamino]-N-phenylpiperidine-1-carboxamide is O=C(CCc1nc2ccccc2s1)NC1CCN(C(=O)Nc2ccccc2)CC1.
What is the InChIKey of 4-[3-(1,3-benzothiazol-2-yl)propanoylamino]-N-phenylpiperidine-1-carboxamide?
The InChIKey is XJTVTJHXTFYAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S/c27-20(10-11-21-25-18-8-4-5-9-19(18)29-21)23-17-12-14-26(15-13-17)22(28)24-16-6-2-1-3-7-16/h1-9,17H,10-15H2,(H,23,27)(H,24,28).
What are the key properties of 4-[3-(1,3-benzothiazol-2-yl)propanoylamino]-N-phenylpiperidine-1-carboxamide?
4-[3-(1,3-benzothiazol-2-yl)propanoylamino]-N-phenylpiperidine-1-carboxamide has a molecular weight of 408.53 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,3-benzothiazol-2-yl)propanoylamino]-N-phenylpiperidine-1-carboxamide is sourced from PubChem (CID 55502240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).