4-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-N-phenylpiperidine-1-carboxamide

C25H25N3O2S — CID 134042293

IUPAC4-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-N-phenylpiperidine-1-carboxamide
SMILESO=C(NC1CCN(C(=O)Nc2ccccc2)CC1)c1cc2c(s1)-c1ccccc1CC2
InChIInChI=1S/C25H25N3O2S/c29-24(22-16-18-11-10-17-6-4-5-9-21(17)23(18)31-22)26-20-12-14-28(15-13-20)25(30)27-19-7-2-1-3-8-19/h1-9,16,20H,10-15H2,(H,26,29)(H,27,30)
InChIKeyJISAUUDOMHHIRB-UHFFFAOYSA-N
MW431.56 g/mol
LogP4.94
Rot. Bonds3

About 4-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-N-phenylpiperidine-1-carboxamide

4-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-N-phenylpiperidine-1-carboxamide (PubChem CID 134042293) has the molecular formula C25H25N3O2S and a molecular weight of 431.56 g/mol. Its IUPAC name is 4-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-N-phenylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-N-phenylpiperidine-1-carboxamide
PubChem CID134042293
Molecular FormulaC25H25N3O2S
Molecular Weight431.56 g/mol
Exact Mass431.17
IUPAC Name4-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-N-phenylpiperidine-1-carboxamide
SMILESO=C(NC1CCN(C(=O)Nc2ccccc2)CC1)c1cc2c(s1)-c1ccccc1CC2
InChIInChI=1S/C25H25N3O2S/c29-24(22-16-18-11-10-17-6-4-5-9-21(17)23(18)31-22)26-20-12-14-28(15-13-20)25(30)27-19-7-2-1-3-8-19/h1-9,16,20H,10-15H2,(H,26,29)(H,27,30)
InChIKeyJISAUUDOMHHIRB-UHFFFAOYSA-N
XLogP4.94
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(furan-3-carbonyl)piperidin-4-yl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 38214359
N-(4-aminocyclohexyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide;hydrochloride
CID 119475848
4-[(4-ethyl-5-propylthiophene-2-carbonyl)amino]-N-phenylpiperidine-1-carboxamide
CID 46532852
4,5-dihydrobenzo[g][1]benzothiol-2-yl-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119561069
N-[4-(pyrrolidine-1-carbonyl)phenyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 46533370
N-(4-acetamidophenyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 8701361
4-(4-benzamidopiperidine-1-carbonyl)-N-phenylpiperidine-1-carboxamide
CID 33308938
N-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 1490444
4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide
CID 2826309
4-[(2-chlorobenzoyl)amino]-N-phenylpiperidine-1-carboxamide
CID 51324372
4-benzamido-N-(3-methylphenyl)piperidine-1-carboxamide
CID 43814049
4-[(3-chlorobenzoyl)amino]-N-phenylpiperidine-1-carboxamide
CID 44754288

Frequently Asked Questions

What is the IUPAC name of 4-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-N-phenylpiperidine-1-carboxamide?
The IUPAC name of 4-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-N-phenylpiperidine-1-carboxamide (CID 134042293) is 4-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-N-phenylpiperidine-1-carboxamide.
What is the SMILES notation for 4-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-N-phenylpiperidine-1-carboxamide?
The canonical SMILES for 4-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-N-phenylpiperidine-1-carboxamide is O=C(NC1CCN(C(=O)Nc2ccccc2)CC1)c1cc2c(s1)-c1ccccc1CC2.
What is the InChIKey of 4-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-N-phenylpiperidine-1-carboxamide?
The InChIKey is JISAUUDOMHHIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2S/c29-24(22-16-18-11-10-17-6-4-5-9-21(17)23(18)31-22)26-20-12-14-28(15-13-20)25(30)27-19-7-2-1-3-8-19/h1-9,16,20H,10-15H2,(H,26,29)(H,27,30).
What are the key properties of 4-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-N-phenylpiperidine-1-carboxamide?
4-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-N-phenylpiperidine-1-carboxamide has a molecular weight of 431.56 g/mol, XLogP of 4.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-N-phenylpiperidine-1-carboxamide is sourced from PubChem (CID 134042293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).