N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide

C24H21N3O2S2 — CID 46636011

IUPACN-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
SMILESO=C(Nc1ccc(-c2nc3ccccc3s2)cc1)C1CCCN(C(=O)c2cccs2)C1
InChIInChI=1S/C24H21N3O2S2/c28-22(17-5-3-13-27(15-17)24(29)21-8-4-14-30-21)25-18-11-9-16(10-12-18)23-26-19-6-1-2-7-20(19)31-23/h1-2,4,6-12,14,17H,3,5,13,15H2,(H,25,28)
InChIKeyMIFOEWLNJNXEKG-UHFFFAOYSA-N
MW447.59 g/mol
LogP5.52
Rot. Bonds4

About N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide

N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide (PubChem CID 46636011) has the molecular formula C24H21N3O2S2 and a molecular weight of 447.59 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
PubChem CID46636011
Molecular FormulaC24H21N3O2S2
Molecular Weight447.59 g/mol
Exact Mass447.11
IUPAC NameN-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
SMILESO=C(Nc1ccc(-c2nc3ccccc3s2)cc1)C1CCCN(C(=O)c2cccs2)C1
InChIInChI=1S/C24H21N3O2S2/c28-22(17-5-3-13-27(15-17)24(29)21-8-4-14-30-21)25-18-11-9-16(10-12-18)23-26-19-6-1-2-7-20(19)31-23/h1-2,4,6-12,14,17H,3,5,13,15H2,(H,25,28)
InChIKeyMIFOEWLNJNXEKG-UHFFFAOYSA-N
XLogP5.52
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.59
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 42947029
(3S)-N-(1,3-benzothiazol-2-ylmethyl)-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 39977455
N-(4-bromophenyl)-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 42946615
N-(3,4-dichlorophenyl)-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 42946658
N-(4-propan-2-ylphenyl)-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 42946825
N-[4-(cyanomethyl)phenyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 55558619
N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 46557962
N-[4-(dimethylsulfamoyl)phenyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 55560044
N-pyridin-2-yl-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 43053443
(3R)-N-pyridin-2-yl-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 30784713
N-[4-(2-methoxyphenoxy)phenyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 55559806
N-[4-(1,3-benzothiazol-2-yl)phenyl]oxane-4-carboxamide
CID 31974129

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide?
The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide (CID 46636011) is N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide is O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)C1CCCN(C(=O)c2cccs2)C1.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide?
The InChIKey is MIFOEWLNJNXEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O2S2/c28-22(17-5-3-13-27(15-17)24(29)21-8-4-14-30-21)25-18-11-9-16(10-12-18)23-26-19-6-1-2-7-20(19)31-23/h1-2,4,6-12,14,17H,3,5,13,15H2,(H,25,28).
What are the key properties of N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide?
N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide has a molecular weight of 447.59 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide is sourced from PubChem (CID 46636011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).