(3S)-1-acetyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]piperidine-3-carboxamide

C17H25N3O2S — CID 97193836

IUPAC(3S)-1-acetyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]piperidine-3-carboxamide
SMILESCC(=O)N1CCC[C@H](C(=O)NCCc2nc3c(s2)CCCC3)C1
InChIInChI=1S/C17H25N3O2S/c1-12(21)20-10-4-5-13(11-20)17(22)18-9-8-16-19-14-6-2-3-7-15(14)23-16/h13H,2-11H2,1H3,(H,18,22)/t13-/m0/s1
InChIKeyHETWDJNVPUQXJH-ZDUSSCGKSA-N
MW335.47 g/mol
LogP1.94
Rot. Bonds4

About (3S)-1-acetyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]piperidine-3-carboxamide

(3S)-1-acetyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]piperidine-3-carboxamide (PubChem CID 97193836) has the molecular formula C17H25N3O2S and a molecular weight of 335.47 g/mol. Its IUPAC name is (3S)-1-acetyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-acetyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]piperidine-3-carboxamide
PubChem CID97193836
Molecular FormulaC17H25N3O2S
Molecular Weight335.47 g/mol
Exact Mass335.17
IUPAC Name(3S)-1-acetyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]piperidine-3-carboxamide
SMILESCC(=O)N1CCC[C@H](C(=O)NCCc2nc3c(s2)CCCC3)C1
InChIInChI=1S/C17H25N3O2S/c1-12(21)20-10-4-5-13(11-20)17(22)18-9-8-16-19-14-6-2-3-7-15(14)23-16/h13H,2-11H2,1H3,(H,18,22)/t13-/m0/s1
InChIKeyHETWDJNVPUQXJH-ZDUSSCGKSA-N
XLogP1.94
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-acetyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-acetyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]piperidine-3-carboxamide (CID 97193836) is (3S)-1-acetyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-acetyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-acetyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]piperidine-3-carboxamide is CC(=O)N1CCC[C@H](C(=O)NCCc2nc3c(s2)CCCC3)C1.
What is the InChIKey of (3S)-1-acetyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]piperidine-3-carboxamide?
The InChIKey is HETWDJNVPUQXJH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H25N3O2S/c1-12(21)20-10-4-5-13(11-20)17(22)18-9-8-16-19-14-6-2-3-7-15(14)23-16/h13H,2-11H2,1H3,(H,18,22)/t13-/m0/s1.
What are the key properties of (3S)-1-acetyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]piperidine-3-carboxamide?
(3S)-1-acetyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]piperidine-3-carboxamide has a molecular weight of 335.47 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-acetyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 97193836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).