1-[[5-(1,3-benzothiazol-5-ylcarbamoyl)-2-phenylphenyl]methyl]piperidine-4-carboxamide;hydrochloride

C27H27ClN4O2S — CID 23112227

IUPAC1-[[5-(1,3-benzothiazol-5-ylcarbamoyl)-2-phenylphenyl]methyl]piperidine-4-carboxamide;hydrochloride
SMILESCl.NC(=O)C1CCN(Cc2cc(C(=O)Nc3ccc4scnc4c3)ccc2-c2ccccc2)CC1
InChIInChI=1S/C27H26N4O2S.ClH/c28-26(32)19-10-12-31(13-11-19)16-21-14-20(6-8-23(21)18-4-2-1-3-5-18)27(33)30-22-7-9-25-24(15-22)29-17-34-25;/h1-9,14-15,17,19H,10-13,16H2,(H2,28,32)(H,30,33);1H
InChIKeyAFKMKZNLLJRZPP-UHFFFAOYSA-N
MW507.06 g/mol
LogP5.33
Rot. Bonds6

About 1-[[5-(1,3-benzothiazol-5-ylcarbamoyl)-2-phenylphenyl]methyl]piperidine-4-carboxamide;hydrochloride

1-[[5-(1,3-benzothiazol-5-ylcarbamoyl)-2-phenylphenyl]methyl]piperidine-4-carboxamide;hydrochloride (PubChem CID 23112227) has the molecular formula C27H27ClN4O2S and a molecular weight of 507.06 g/mol. Its IUPAC name is 1-[[5-(1,3-benzothiazol-5-ylcarbamoyl)-2-phenylphenyl]methyl]piperidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-[[5-(1,3-benzothiazol-5-ylcarbamoyl)-2-phenylphenyl]methyl]piperidine-4-carboxamide;hydrochloride
PubChem CID23112227
Molecular FormulaC27H27ClN4O2S
Molecular Weight507.06 g/mol
Exact Mass506.15
IUPAC Name1-[[5-(1,3-benzothiazol-5-ylcarbamoyl)-2-phenylphenyl]methyl]piperidine-4-carboxamide;hydrochloride
SMILESCl.NC(=O)C1CCN(Cc2cc(C(=O)Nc3ccc4scnc4c3)ccc2-c2ccccc2)CC1
InChIInChI=1S/C27H26N4O2S.ClH/c28-26(32)19-10-12-31(13-11-19)16-21-14-20(6-8-23(21)18-4-2-1-3-5-18)27(33)30-22-7-9-25-24(15-22)29-17-34-25;/h1-9,14-15,17,19H,10-13,16H2,(H2,28,32)(H,30,33);1H
InChIKeyAFKMKZNLLJRZPP-UHFFFAOYSA-N
XLogP5.33
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.06
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 162308957
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CID 162340024
N-(1,3-benzothiazol-5-yl)-1,3-benzothiazole-5-carboxamide
CID 131934820
N-(2-methyl-2,3-dihydro-1,3-benzothiazol-5-yl)-4-phenyl-3-(piperidin-1-ylmethyl)benzamide
CID 126635585
N-[2-(dimethylamino)-4-pyridinyl]-4-phenyl-3-(piperidin-1-ylmethyl)benzamide;dihydrochloride
CID 162320964
N-[5-bromo-6-(dimethylamino)-3-pyridinyl]-4-phenyl-3-(piperidin-1-ylmethyl)benzamide;hydrochloride
CID 162337651
N-(2-carbamoyl-4-chlorophenyl)-4-phenyl-3-(piperidin-1-ylmethyl)benzamide;hydrochloride
CID 162338003
1-(1,3-benzothiazol-5-yl)-3-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]urea
CID 72848273
N-[3-[(4-carbamoylpiperidin-1-yl)methyl]phenyl]-6-ethoxypyridine-3-carboxamide
CID 87005424
1-[[3-[(4-methylsulfanylbenzoyl)amino]phenyl]methyl]piperidine-4-carboxamide
CID 78901666
1-[[3-(thiophene-3-carbonylamino)phenyl]methyl]piperidine-4-carboxamide
CID 71941024
N-(1,3-benzothiazol-5-yl)-1,3-benzothiazole-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(1,3-benzothiazol-5-ylcarbamoyl)-2-phenylphenyl]methyl]piperidine-4-carboxamide;hydrochloride?
The IUPAC name of 1-[[5-(1,3-benzothiazol-5-ylcarbamoyl)-2-phenylphenyl]methyl]piperidine-4-carboxamide;hydrochloride (CID 23112227) is 1-[[5-(1,3-benzothiazol-5-ylcarbamoyl)-2-phenylphenyl]methyl]piperidine-4-carboxamide;hydrochloride.
What is the SMILES notation for 1-[[5-(1,3-benzothiazol-5-ylcarbamoyl)-2-phenylphenyl]methyl]piperidine-4-carboxamide;hydrochloride?
The canonical SMILES for 1-[[5-(1,3-benzothiazol-5-ylcarbamoyl)-2-phenylphenyl]methyl]piperidine-4-carboxamide;hydrochloride is Cl.NC(=O)C1CCN(Cc2cc(C(=O)Nc3ccc4scnc4c3)ccc2-c2ccccc2)CC1.
What is the InChIKey of 1-[[5-(1,3-benzothiazol-5-ylcarbamoyl)-2-phenylphenyl]methyl]piperidine-4-carboxamide;hydrochloride?
The InChIKey is AFKMKZNLLJRZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O2S.ClH/c28-26(32)19-10-12-31(13-11-19)16-21-14-20(6-8-23(21)18-4-2-1-3-5-18)27(33)30-22-7-9-25-24(15-22)29-17-34-25;/h1-9,14-15,17,19H,10-13,16H2,(H2,28,32)(H,30,33);1H.
What are the key properties of 1-[[5-(1,3-benzothiazol-5-ylcarbamoyl)-2-phenylphenyl]methyl]piperidine-4-carboxamide;hydrochloride?
1-[[5-(1,3-benzothiazol-5-ylcarbamoyl)-2-phenylphenyl]methyl]piperidine-4-carboxamide;hydrochloride has a molecular weight of 507.06 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(1,3-benzothiazol-5-ylcarbamoyl)-2-phenylphenyl]methyl]piperidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 23112227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).