N-(2-methyl-2,3-dihydro-1,3-benzothiazol-5-yl)-4-phenyl-3-(piperidin-1-ylmethyl)benzamide

C27H29N3OS — CID 126635585

IUPACN-(2-methyl-2,3-dihydro-1,3-benzothiazol-5-yl)-4-phenyl-3-(piperidin-1-ylmethyl)benzamide
SMILESCC1Nc2cc(NC(=O)c3ccc(-c4ccccc4)c(CN4CCCCC4)c3)ccc2S1
InChIInChI=1S/C27H29N3OS/c1-19-28-25-17-23(11-13-26(25)32-19)29-27(31)21-10-12-24(20-8-4-2-5-9-20)22(16-21)18-30-14-6-3-7-15-30/h2,4-5,8-13,16-17,19,28H,3,6-7,14-15,18H2,1H3,(H,29,31)
InChIKeyJKLLBFYWQAHKPH-UHFFFAOYSA-N
MW443.62 g/mol
LogP6.46
Rot. Bonds5

About N-(2-methyl-2,3-dihydro-1,3-benzothiazol-5-yl)-4-phenyl-3-(piperidin-1-ylmethyl)benzamide

N-(2-methyl-2,3-dihydro-1,3-benzothiazol-5-yl)-4-phenyl-3-(piperidin-1-ylmethyl)benzamide (PubChem CID 126635585) has the molecular formula C27H29N3OS and a molecular weight of 443.62 g/mol. Its IUPAC name is N-(2-methyl-2,3-dihydro-1,3-benzothiazol-5-yl)-4-phenyl-3-(piperidin-1-ylmethyl)benzamide.

Molecular Properties

Compound NameN-(2-methyl-2,3-dihydro-1,3-benzothiazol-5-yl)-4-phenyl-3-(piperidin-1-ylmethyl)benzamide
PubChem CID126635585
Molecular FormulaC27H29N3OS
Molecular Weight443.62 g/mol
Exact Mass443.20
IUPAC NameN-(2-methyl-2,3-dihydro-1,3-benzothiazol-5-yl)-4-phenyl-3-(piperidin-1-ylmethyl)benzamide
SMILESCC1Nc2cc(NC(=O)c3ccc(-c4ccccc4)c(CN4CCCCC4)c3)ccc2S1
InChIInChI=1S/C27H29N3OS/c1-19-28-25-17-23(11-13-26(25)32-19)29-27(31)21-10-12-24(20-8-4-2-5-9-20)22(16-21)18-30-14-6-3-7-15-30/h2,4-5,8-13,16-17,19,28H,3,6-7,14-15,18H2,1H3,(H,29,31)
InChIKeyJKLLBFYWQAHKPH-UHFFFAOYSA-N
XLogP6.46
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.62
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-[[5-(1,3-benzothiazol-5-ylcarbamoyl)-2-phenylphenyl]methyl]piperidine-4-carboxamide;hydrochloride
CID 23112227
N-(1,3-benzothiazol-5-yl)-4-(4-fluorophenyl)-3-(piperidin-1-ylmethyl)benzamide;hydrochloride
CID 162308957
3-(tert-butylamino)-4-methyl-N-[4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide
CID 159915545
N-(1,3-benzothiazol-5-yl)-3-[(cyclohexylamino)methyl]-4-phenylbenzamide;hydrochloride
CID 162340024
2-methyl-3-oxo-N-(3-piperidin-1-ylsulfanylphenyl)-4H-1,4-benzothiazine-6-carboxamide
CID 162521097
N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-3-ethyl-4-phenylbenzamide
CID 58866504
3-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]benzoic acid
CID 146134371
3-fluoro-N-[3-(piperidin-1-ylmethyl)phenyl]benzamide
CID 34455176
4-piperidin-1-yl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]benzamide
CID 131945744

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-2,3-dihydro-1,3-benzothiazol-5-yl)-4-phenyl-3-(piperidin-1-ylmethyl)benzamide?
The IUPAC name of N-(2-methyl-2,3-dihydro-1,3-benzothiazol-5-yl)-4-phenyl-3-(piperidin-1-ylmethyl)benzamide (CID 126635585) is N-(2-methyl-2,3-dihydro-1,3-benzothiazol-5-yl)-4-phenyl-3-(piperidin-1-ylmethyl)benzamide.
What is the SMILES notation for N-(2-methyl-2,3-dihydro-1,3-benzothiazol-5-yl)-4-phenyl-3-(piperidin-1-ylmethyl)benzamide?
The canonical SMILES for N-(2-methyl-2,3-dihydro-1,3-benzothiazol-5-yl)-4-phenyl-3-(piperidin-1-ylmethyl)benzamide is CC1Nc2cc(NC(=O)c3ccc(-c4ccccc4)c(CN4CCCCC4)c3)ccc2S1.
What is the InChIKey of N-(2-methyl-2,3-dihydro-1,3-benzothiazol-5-yl)-4-phenyl-3-(piperidin-1-ylmethyl)benzamide?
The InChIKey is JKLLBFYWQAHKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3OS/c1-19-28-25-17-23(11-13-26(25)32-19)29-27(31)21-10-12-24(20-8-4-2-5-9-20)22(16-21)18-30-14-6-3-7-15-30/h2,4-5,8-13,16-17,19,28H,3,6-7,14-15,18H2,1H3,(H,29,31).
What are the key properties of N-(2-methyl-2,3-dihydro-1,3-benzothiazol-5-yl)-4-phenyl-3-(piperidin-1-ylmethyl)benzamide?
N-(2-methyl-2,3-dihydro-1,3-benzothiazol-5-yl)-4-phenyl-3-(piperidin-1-ylmethyl)benzamide has a molecular weight of 443.62 g/mol, XLogP of 6.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-2,3-dihydro-1,3-benzothiazol-5-yl)-4-phenyl-3-(piperidin-1-ylmethyl)benzamide is sourced from PubChem (CID 126635585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).