N-(1,3-benzothiazol-5-yl)-3-[(cyclohexylamino)methyl]-4-phenylbenzamide;hydrochloride

C27H28ClN3OS — CID 162340024

IUPACN-(1,3-benzothiazol-5-yl)-3-[(cyclohexylamino)methyl]-4-phenylbenzamide;hydrochloride
SMILESCl.O=C(Nc1ccc2scnc2c1)c1ccc(-c2ccccc2)c(CNC2CCCCC2)c1
InChIInChI=1S/C27H27N3OS.ClH/c31-27(30-23-12-14-26-25(16-23)29-18-32-26)20-11-13-24(19-7-3-1-4-8-19)21(15-20)17-28-22-9-5-2-6-10-22;/h1,3-4,7-8,11-16,18,22,28H,2,5-6,9-10,17H2,(H,30,31);1H
InChIKeyTVDDAKYPZMOOHM-UHFFFAOYSA-N
MW478.06 g/mol
LogP7.06
Rot. Bonds6

About N-(1,3-benzothiazol-5-yl)-3-[(cyclohexylamino)methyl]-4-phenylbenzamide;hydrochloride

N-(1,3-benzothiazol-5-yl)-3-[(cyclohexylamino)methyl]-4-phenylbenzamide;hydrochloride (PubChem CID 162340024) has the molecular formula C27H28ClN3OS and a molecular weight of 478.06 g/mol. Its IUPAC name is N-(1,3-benzothiazol-5-yl)-3-[(cyclohexylamino)methyl]-4-phenylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-(1,3-benzothiazol-5-yl)-3-[(cyclohexylamino)methyl]-4-phenylbenzamide;hydrochloride
PubChem CID162340024
Molecular FormulaC27H28ClN3OS
Molecular Weight478.06 g/mol
Exact Mass477.16
IUPAC NameN-(1,3-benzothiazol-5-yl)-3-[(cyclohexylamino)methyl]-4-phenylbenzamide;hydrochloride
SMILESCl.O=C(Nc1ccc2scnc2c1)c1ccc(-c2ccccc2)c(CNC2CCCCC2)c1
InChIInChI=1S/C27H27N3OS.ClH/c31-27(30-23-12-14-26-25(16-23)29-18-32-26)20-11-13-24(19-7-3-1-4-8-19)21(15-20)17-28-22-9-5-2-6-10-22;/h1,3-4,7-8,11-16,18,22,28H,2,5-6,9-10,17H2,(H,30,31);1H
InChIKeyTVDDAKYPZMOOHM-UHFFFAOYSA-N
XLogP7.06
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.06
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-5-yl)-3-[(cyclohexylamino)methyl]-4-phenylbenzamide;hydrochloride?
The IUPAC name of N-(1,3-benzothiazol-5-yl)-3-[(cyclohexylamino)methyl]-4-phenylbenzamide;hydrochloride (CID 162340024) is N-(1,3-benzothiazol-5-yl)-3-[(cyclohexylamino)methyl]-4-phenylbenzamide;hydrochloride.
What is the SMILES notation for N-(1,3-benzothiazol-5-yl)-3-[(cyclohexylamino)methyl]-4-phenylbenzamide;hydrochloride?
The canonical SMILES for N-(1,3-benzothiazol-5-yl)-3-[(cyclohexylamino)methyl]-4-phenylbenzamide;hydrochloride is Cl.O=C(Nc1ccc2scnc2c1)c1ccc(-c2ccccc2)c(CNC2CCCCC2)c1.
What is the InChIKey of N-(1,3-benzothiazol-5-yl)-3-[(cyclohexylamino)methyl]-4-phenylbenzamide;hydrochloride?
The InChIKey is TVDDAKYPZMOOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3OS.ClH/c31-27(30-23-12-14-26-25(16-23)29-18-32-26)20-11-13-24(19-7-3-1-4-8-19)21(15-20)17-28-22-9-5-2-6-10-22;/h1,3-4,7-8,11-16,18,22,28H,2,5-6,9-10,17H2,(H,30,31);1H.
What are the key properties of N-(1,3-benzothiazol-5-yl)-3-[(cyclohexylamino)methyl]-4-phenylbenzamide;hydrochloride?
N-(1,3-benzothiazol-5-yl)-3-[(cyclohexylamino)methyl]-4-phenylbenzamide;hydrochloride has a molecular weight of 478.06 g/mol, XLogP of 7.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-5-yl)-3-[(cyclohexylamino)methyl]-4-phenylbenzamide;hydrochloride is sourced from PubChem (CID 162340024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).