5-(1,3-benzothiazol-2-yl)-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiophene-2-carboxamide

C25H23N3O2S2 — CID 55693389

IUPAC5-(1,3-benzothiazol-2-yl)-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiophene-2-carboxamide
SMILESO=C(NCc1cccc(C(=O)N2CCCCC2)c1)c1ccc(-c2nc3ccccc3s2)s1
InChIInChI=1S/C25H23N3O2S2/c29-23(21-11-12-22(31-21)24-27-19-9-2-3-10-20(19)32-24)26-16-17-7-6-8-18(15-17)25(30)28-13-4-1-5-14-28/h2-3,6-12,15H,1,4-5,13-14,16H2,(H,26,29)
InChIKeyYTWGSZUROQORFM-UHFFFAOYSA-N
MW461.61 g/mol
LogP5.58
Rot. Bonds5

About 5-(1,3-benzothiazol-2-yl)-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiophene-2-carboxamide

5-(1,3-benzothiazol-2-yl)-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiophene-2-carboxamide (PubChem CID 55693389) has the molecular formula C25H23N3O2S2 and a molecular weight of 461.61 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiophene-2-carboxamide
PubChem CID55693389
Molecular FormulaC25H23N3O2S2
Molecular Weight461.61 g/mol
Exact Mass461.12
IUPAC Name5-(1,3-benzothiazol-2-yl)-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiophene-2-carboxamide
SMILESO=C(NCc1cccc(C(=O)N2CCCCC2)c1)c1ccc(-c2nc3ccccc3s2)s1
InChIInChI=1S/C25H23N3O2S2/c29-23(21-11-12-22(31-21)24-27-19-9-2-3-10-20(19)32-24)26-16-17-7-6-8-18(15-17)25(30)28-13-4-1-5-14-28/h2-3,6-12,15H,1,4-5,13-14,16H2,(H,26,29)
InChIKeyYTWGSZUROQORFM-UHFFFAOYSA-N
XLogP5.58
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.61
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

azepan-1-yl-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]methanone
CID 2394761
5-(1,3-benzothiazol-2-yl)-N-[2-(benzylamino)-2-oxoethyl]thiophene-2-carboxamide
CID 46461899
N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]benzamide
CID 46466970
2,3-dimethyl-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]quinoxaline-6-carboxamide
CID 55692999
5-(1,3-benzothiazol-2-yl)-N-(cyclopropylmethyl)thiophene-2-carboxamide
CID 33453322
[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 4731615
1-benzyl-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea
CID 43075884
5-(1,3-benzothiazol-2-yl)-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]thiophene-2-carboxamide
CID 46466481
piperidin-1-yl-[3-[[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]methyl]phenyl]methanone
CID 71936735
5-(1,3-benzothiazol-2-yl)-N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)thiophene-2-carboxamide
CID 33255383
(4-aminopiperidin-1-yl)-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]methanone
CID 119374461
2-(4-ethylphenyl)-4-methyl-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 46467041

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiophene-2-carboxamide?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiophene-2-carboxamide (CID 55693389) is 5-(1,3-benzothiazol-2-yl)-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiophene-2-carboxamide is O=C(NCc1cccc(C(=O)N2CCCCC2)c1)c1ccc(-c2nc3ccccc3s2)s1.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiophene-2-carboxamide?
The InChIKey is YTWGSZUROQORFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2S2/c29-23(21-11-12-22(31-21)24-27-19-9-2-3-10-20(19)32-24)26-16-17-7-6-8-18(15-17)25(30)28-13-4-1-5-14-28/h2-3,6-12,15H,1,4-5,13-14,16H2,(H,26,29).
What are the key properties of 5-(1,3-benzothiazol-2-yl)-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiophene-2-carboxamide?
5-(1,3-benzothiazol-2-yl)-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiophene-2-carboxamide has a molecular weight of 461.61 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-yl)-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 55693389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).