(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

C22H22N4O4S2 — CID 26001642

IUPAC(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
SMILESCc1nc(-c2ccc(CNC(=O)[C@H]3CCCN(C4=NS(=O)(=O)c5ccccc54)C3)o2)cs1
InChIInChI=1S/C22H22N4O4S2/c1-14-24-18(13-31-14)19-9-8-16(30-19)11-23-22(27)15-5-4-10-26(12-15)21-17-6-2-3-7-20(17)32(28,29)25-21/h2-3,6-9,13,15H,4-5,10-12H2,1H3,(H,23,27)/t15-/m0/s1
InChIKeyIXQHHRPGQMYFQS-HNNXBMFYSA-N
MW470.58 g/mol
LogP3.19
Rot. Bonds4

About (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

(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 (PubChem CID 26001642) has the molecular formula C22H22N4O4S2 and a molecular weight of 470.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID26001642
Molecular FormulaC22H22N4O4S2
Molecular Weight470.58 g/mol
Exact Mass470.11
IUPAC Name(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
SMILESCc1nc(-c2ccc(CNC(=O)[C@H]3CCCN(C4=NS(=O)(=O)c5ccccc54)C3)o2)cs1
InChIInChI=1S/C22H22N4O4S2/c1-14-24-18(13-31-14)19-9-8-16(30-19)11-23-22(27)15-5-4-10-26(12-15)21-17-6-2-3-7-20(17)32(28,29)25-21/h2-3,6-9,13,15H,4-5,10-12H2,1H3,(H,23,27)/t15-/m0/s1
InChIKeyIXQHHRPGQMYFQS-HNNXBMFYSA-N
XLogP3.19
TPSA104.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 35009035
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)-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-(3-methylpiperidin-1-yl)propyl]piperidine-3-carboxamide
CID 55718213
(3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-ethyl-6-methylphenyl)piperidine-3-carboxamide
CID 8646503
(3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 8646507
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-(2,4,6-trimethylphenyl)piperidine-3-carboxamide
CID 55405268
(3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-hydroxy-4-methylphenyl)piperidine-3-carboxamide
CID 8897495
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[[3-(phenoxymethyl)phenyl]methyl]piperidine-3-carboxamide
CID 55903103

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nc(-c2ccc(CNC(=O)[C@H]3CCCN(C4=NS(=O)(=O)c5ccccc54)C3)o2)cs1.
What is the InChIKey of (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?
The InChIKey is IXQHHRPGQMYFQS-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H22N4O4S2/c1-14-24-18(13-31-14)19-9-8-16(30-19)11-23-22(27)15-5-4-10-26(12-15)21-17-6-2-3-7-20(17)32(28,29)25-21/h2-3,6-9,13,15H,4-5,10-12H2,1H3,(H,23,27)/t15-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 470.58 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 26001642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).