(3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2S)-4-phenylbutan-2-yl]piperidine-3-carboxamide

C23H27N3O3S — CID 26007684

IUPAC(3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2S)-4-phenylbutan-2-yl]piperidine-3-carboxamide
SMILESC[C@@H](CCc1ccccc1)NC(=O)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1
InChIInChI=1S/C23H27N3O3S/c1-17(13-14-18-8-3-2-4-9-18)24-23(27)19-10-7-15-26(16-19)22-20-11-5-6-12-21(20)30(28,29)25-22/h2-6,8-9,11-12,17,19H,7,10,13-16H2,1H3,(H,24,27)/t17-,19-/m0/s1
InChIKeyAHXAFGZPDGRFGY-HKUYNNGSSA-N
MW425.55 g/mol
LogP2.98
Rot. Bonds5

About (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2S)-4-phenylbutan-2-yl]piperidine-3-carboxamide

(3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2S)-4-phenylbutan-2-yl]piperidine-3-carboxamide (PubChem CID 26007684) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2S)-4-phenylbutan-2-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2S)-4-phenylbutan-2-yl]piperidine-3-carboxamide
PubChem CID26007684
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Name(3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2S)-4-phenylbutan-2-yl]piperidine-3-carboxamide
SMILESC[C@@H](CCc1ccccc1)NC(=O)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1
InChIInChI=1S/C23H27N3O3S/c1-17(13-14-18-8-3-2-4-9-18)24-23(27)19-10-7-15-26(16-19)22-20-11-5-6-12-21(20)30(28,29)25-22/h2-6,8-9,11-12,17,19H,7,10,13-16H2,1H3,(H,24,27)/t17-,19-/m0/s1
InChIKeyAHXAFGZPDGRFGY-HKUYNNGSSA-N
XLogP2.98
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2S)-4-phenylbutan-2-yl]piperidine-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2S)-4-phenylbutan-2-yl]piperidine-3-carboxamide
CID 26007682
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[4-(furan-2-yl)butan-2-yl]piperidine-3-carboxamide
CID 55405202
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(3-methylbutyl)piperidine-3-carboxamide
CID 51216658
N-(2-amino-2-oxo-1-phenylethyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide
CID 55485639
(3S)-N-cyclopropyl-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide
CID 8850280
[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 8646445
N-(cyclopentylmethyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide
CID 55612567
(3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(1R)-2-morpholin-4-yl-1-phenylethyl]piperidine-3-carboxamide
CID 92515328
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide
CID 55500749
(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-[2-(methoxymethyl)phenyl]piperidine-3-carboxamide
CID 55715117
(3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-ethyl-6-methylphenyl)piperidine-3-carboxamide
CID 8646503

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2S)-4-phenylbutan-2-yl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2S)-4-phenylbutan-2-yl]piperidine-3-carboxamide (CID 26007684) is (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2S)-4-phenylbutan-2-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2S)-4-phenylbutan-2-yl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2S)-4-phenylbutan-2-yl]piperidine-3-carboxamide is C[C@@H](CCc1ccccc1)NC(=O)[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-[(2S)-4-phenylbutan-2-yl]piperidine-3-carboxamide?
The InChIKey is AHXAFGZPDGRFGY-HKUYNNGSSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-17(13-14-18-8-3-2-4-9-18)24-23(27)19-10-7-15-26(16-19)22-20-11-5-6-12-21(20)30(28,29)25-22/h2-6,8-9,11-12,17,19H,7,10,13-16H2,1H3,(H,24,27)/t17-,19-/m0/s1.
What are the key properties of (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2S)-4-phenylbutan-2-yl]piperidine-3-carboxamide?
(3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2S)-4-phenylbutan-2-yl]piperidine-3-carboxamide has a molecular weight of 425.55 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2S)-4-phenylbutan-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 26007684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).