(3R)-N-(1,2-benzothiazol-5-yl)-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide

C21H23N3O3S2 — CID 100779776

IUPAC(3R)-N-(1,2-benzothiazol-5-yl)-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCc1ccc(C)c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc4sncc4c3)C2)c1
InChIInChI=1S/C21H23N3O3S2/c1-14-5-6-15(2)20(10-14)29(26,27)24-9-3-4-16(13-24)21(25)23-18-7-8-19-17(11-18)12-22-28-19/h5-8,10-12,16H,3-4,9,13H2,1-2H3,(H,23,25)/t16-/m1/s1
InChIKeyHWPIOKPZCLDKSJ-MRXNPFEDSA-N
MW429.57 g/mol
LogP3.95
Rot. Bonds4

About (3R)-N-(1,2-benzothiazol-5-yl)-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide

(3R)-N-(1,2-benzothiazol-5-yl)-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 100779776) has the molecular formula C21H23N3O3S2 and a molecular weight of 429.57 g/mol. Its IUPAC name is (3R)-N-(1,2-benzothiazol-5-yl)-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(1,2-benzothiazol-5-yl)-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide
PubChem CID100779776
Molecular FormulaC21H23N3O3S2
Molecular Weight429.57 g/mol
Exact Mass429.12
IUPAC Name(3R)-N-(1,2-benzothiazol-5-yl)-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCc1ccc(C)c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc4sncc4c3)C2)c1
InChIInChI=1S/C21H23N3O3S2/c1-14-5-6-15(2)20(10-14)29(26,27)24-9-3-4-16(13-24)21(25)23-18-7-8-19-17(11-18)12-22-28-19/h5-8,10-12,16H,3-4,9,13H2,1-2H3,(H,23,25)/t16-/m1/s1
InChIKeyHWPIOKPZCLDKSJ-MRXNPFEDSA-N
XLogP3.95
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-(1,2-benzothiazol-5-yl)-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide
CID 125062238
(3S)-N-(1,2-benzothiazol-5-yl)-1-ethylsulfonylpiperidine-3-carboxamide
CID 125048783
N-(3,4-dimethylphenyl)-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide
CID 133254940
N-(4-acetamidophenyl)-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide
CID 133254979
(3R)-N-(1,2-benzothiazol-5-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 100800625
N-(3,5-dimethylphenyl)-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide
CID 133254941
(3S)-1-(2,5-dimethylphenyl)sulfonyl-N-(4-methoxyphenyl)piperidine-3-carboxamide
CID 100780110
1-(2,5-dimethylphenyl)sulfonyl-N-(4-iodophenyl)piperidine-3-carboxamide
CID 133254954
N-(4-bromophenyl)-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide
CID 133254953
N-(1,2-benzothiazol-5-yl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 133159643
N-(2,4-dimethylphenyl)-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide
CID 133254937
(3R)-1-(2,5-dimethylphenyl)sulfonyl-N-propan-2-ylpiperidine-3-carboxamide
CID 100779917

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(1,2-benzothiazol-5-yl)-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3R)-N-(1,2-benzothiazol-5-yl)-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide (CID 100779776) is (3R)-N-(1,2-benzothiazol-5-yl)-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-(1,2-benzothiazol-5-yl)-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-N-(1,2-benzothiazol-5-yl)-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide is Cc1ccc(C)c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc4sncc4c3)C2)c1.
What is the InChIKey of (3R)-N-(1,2-benzothiazol-5-yl)-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is HWPIOKPZCLDKSJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H23N3O3S2/c1-14-5-6-15(2)20(10-14)29(26,27)24-9-3-4-16(13-24)21(25)23-18-7-8-19-17(11-18)12-22-28-19/h5-8,10-12,16H,3-4,9,13H2,1-2H3,(H,23,25)/t16-/m1/s1.
What are the key properties of (3R)-N-(1,2-benzothiazol-5-yl)-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide?
(3R)-N-(1,2-benzothiazol-5-yl)-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 429.57 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(1,2-benzothiazol-5-yl)-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 100779776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).