4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]-N-phenylpiperidine-1-carboxamide

C27H26N4O2S — CID 171422794

IUPAC4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]-N-phenylpiperidine-1-carboxamide
SMILESO=C(Nc1nc2ccccc2s1)c1ccc(CC2CCN(C(=O)Nc3ccccc3)CC2)cc1
InChIInChI=1S/C27H26N4O2S/c32-25(30-26-29-23-8-4-5-9-24(23)34-26)21-12-10-19(11-13-21)18-20-14-16-31(17-15-20)27(33)28-22-6-2-1-3-7-22/h1-13,20H,14-18H2,(H,28,33)(H,29,30,32)
InChIKeyKBKJVPYVLIQLIJ-UHFFFAOYSA-N
MW470.60 g/mol
LogP6.04
Rot. Bonds5

About 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]-N-phenylpiperidine-1-carboxamide

4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]-N-phenylpiperidine-1-carboxamide (PubChem CID 171422794) has the molecular formula C27H26N4O2S and a molecular weight of 470.60 g/mol. Its IUPAC name is 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]-N-phenylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]-N-phenylpiperidine-1-carboxamide
PubChem CID171422794
Molecular FormulaC27H26N4O2S
Molecular Weight470.60 g/mol
Exact Mass470.18
IUPAC Name4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]-N-phenylpiperidine-1-carboxamide
SMILESO=C(Nc1nc2ccccc2s1)c1ccc(CC2CCN(C(=O)Nc3ccccc3)CC2)cc1
InChIInChI=1S/C27H26N4O2S/c32-25(30-26-29-23-8-4-5-9-24(23)34-26)21-12-10-19(11-13-21)18-20-14-16-31(17-15-20)27(33)28-22-6-2-1-3-7-22/h1-13,20H,14-18H2,(H,28,33)(H,29,30,32)
InChIKeyKBKJVPYVLIQLIJ-UHFFFAOYSA-N
XLogP6.04
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.60
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]piperidine-1-carboxylate
CID 164599615
4-benzyl-N-phenylpiperidine-1-carboxamide
CID 5064762
4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-3-chlorophenyl]methyl]-N-ethylpiperidine-1-carboxamide
CID 175590967
N-(1,3-benzothiazol-2-yl)-4-(dimethylamino)piperidine-1-carboxamide
CID 51078799
N-(1,3-benzothiazol-2-yl)-4-(4-hydroxybenzoyl)piperidine-1-carboxamide
CID 51324893
4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]-N-ethylpiperazine-1-carboxamide
CID 164599593
N-(1,3-benzothiazol-2-yl)-4-(bromomethyl)benzamide
CID 102850815
N-(1,3-benzothiazol-2-yl)-4-pyrrol-1-ylpiperidine-1-carboxamide
CID 75418516
4-benzyl-N-(4-phenylphenyl)piperidine-1-carboxamide
CID 108867010
tert-butyl 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-2-chlorophenyl]methyl]piperidine-1-carboxylate
CID 175590960
4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]-N-(3,5-dimethylcyclohexa-1,3-dien-1-yl)piperazine-1-carboxamide
CID 170390751
4-benzyl-N-(4-methyl-1,3-thiazol-2-yl)piperidine-1-carboxamide
CID 86986848

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]-N-phenylpiperidine-1-carboxamide?
The IUPAC name of 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]-N-phenylpiperidine-1-carboxamide (CID 171422794) is 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]-N-phenylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]-N-phenylpiperidine-1-carboxamide?
The canonical SMILES for 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]-N-phenylpiperidine-1-carboxamide is O=C(Nc1nc2ccccc2s1)c1ccc(CC2CCN(C(=O)Nc3ccccc3)CC2)cc1.
What is the InChIKey of 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]-N-phenylpiperidine-1-carboxamide?
The InChIKey is KBKJVPYVLIQLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O2S/c32-25(30-26-29-23-8-4-5-9-24(23)34-26)21-12-10-19(11-13-21)18-20-14-16-31(17-15-20)27(33)28-22-6-2-1-3-7-22/h1-13,20H,14-18H2,(H,28,33)(H,29,30,32).
What are the key properties of 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]-N-phenylpiperidine-1-carboxamide?
4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]-N-phenylpiperidine-1-carboxamide has a molecular weight of 470.60 g/mol, XLogP of 6.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]-N-phenylpiperidine-1-carboxamide is sourced from PubChem (CID 171422794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).