(3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide

C18H19N3O3S2 — CID 35009035

IUPAC(3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
SMILESO=C(NCc1cccs1)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1
InChIInChI=1S/C18H19N3O3S2/c22-18(19-11-14-6-4-10-25-14)13-5-3-9-21(12-13)17-15-7-1-2-8-16(15)26(23,24)20-17/h1-2,4,6-8,10,13H,3,5,9,11-12H2,(H,19,22)/t13-/m0/s1
InChIKeyGOTCSMIACQXJSM-ZDUSSCGKSA-N
MW389.50 g/mol
LogP2.23
Rot. Bonds3

About (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide

(3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide (PubChem CID 35009035) has the molecular formula C18H19N3O3S2 and a molecular weight of 389.50 g/mol. Its IUPAC name is (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
PubChem CID35009035
Molecular FormulaC18H19N3O3S2
Molecular Weight389.50 g/mol
Exact Mass389.09
IUPAC Name(3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
SMILESO=C(NCc1cccs1)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1
InChIInChI=1S/C18H19N3O3S2/c22-18(19-11-14-6-4-10-25-14)13-5-3-9-21(12-13)17-15-7-1-2-8-16(15)26(23,24)20-17/h1-2,4,6-8,10,13H,3,5,9,11-12H2,(H,19,22)/t13-/m0/s1
InChIKeyGOTCSMIACQXJSM-ZDUSSCGKSA-N
XLogP2.23
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methyl-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 42887583
N-(cyclopentylmethyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide
CID 55612567
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(3-methylbutyl)piperidine-3-carboxamide
CID 51216658
(3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[[5-(2-methyl-1,3-thiazol-4-yl)furan-2-yl]methyl]piperidine-3-carboxamide
CID 26001642
(3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 8646507
(3S)-N-cyclopropyl-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide
CID 8850280
N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide
CID 56576793
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[[3-(phenoxymethyl)phenyl]methyl]piperidine-3-carboxamide
CID 55903103
(3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 7131081
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-naphthalen-1-ylpiperidine-3-carboxamide
CID 46610054
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[3-(3-methylpiperidin-1-yl)propyl]piperidine-3-carboxamide
CID 55718213
(3R)-N-(3,5-difluorophenyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide
CID 26003328

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide (CID 35009035) is (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide is O=C(NCc1cccs1)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1.
What is the InChIKey of (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide?
The InChIKey is GOTCSMIACQXJSM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H19N3O3S2/c22-18(19-11-14-6-4-10-25-14)13-5-3-9-21(12-13)17-15-7-1-2-8-16(15)26(23,24)20-17/h1-2,4,6-8,10,13H,3,5,9,11-12H2,(H,19,22)/t13-/m0/s1.
What are the key properties of (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide?
(3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide has a molecular weight of 389.50 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide is sourced from PubChem (CID 35009035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).