N-[[(2S)-oxolan-2-yl]methyl]-1-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide

C21H29N3O5S2 — CID 95085367

IUPACN-[[(2S)-oxolan-2-yl]methyl]-1-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide
SMILESCCCn1c(=O)sc2cc(S(=O)(=O)N3CCC(C(=O)NC[C@@H]4CCCO4)CC3)ccc21
InChIInChI=1S/C21H29N3O5S2/c1-2-9-24-18-6-5-17(13-19(18)30-21(24)26)31(27,28)23-10-7-15(8-11-23)20(25)22-14-16-4-3-12-29-16/h5-6,13,15-16H,2-4,7-12,14H2,1H3,(H,22,25)/t16-/m0/s1
InChIKeyGCVCNTXBDWDVAN-INIZCTEOSA-N
MW467.61 g/mol
LogP2.17
Rot. Bonds7

About N-[[(2S)-oxolan-2-yl]methyl]-1-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide

N-[[(2S)-oxolan-2-yl]methyl]-1-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide (PubChem CID 95085367) has the molecular formula C21H29N3O5S2 and a molecular weight of 467.61 g/mol. Its IUPAC name is N-[[(2S)-oxolan-2-yl]methyl]-1-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[[(2S)-oxolan-2-yl]methyl]-1-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide
PubChem CID95085367
Molecular FormulaC21H29N3O5S2
Molecular Weight467.61 g/mol
Exact Mass467.15
IUPAC NameN-[[(2S)-oxolan-2-yl]methyl]-1-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide
SMILESCCCn1c(=O)sc2cc(S(=O)(=O)N3CCC(C(=O)NC[C@@H]4CCCO4)CC3)ccc21
InChIInChI=1S/C21H29N3O5S2/c1-2-9-24-18-6-5-17(13-19(18)30-21(24)26)31(27,28)23-10-7-15(8-11-23)20(25)22-14-16-4-3-12-29-16/h5-6,13,15-16H,2-4,7-12,14H2,1H3,(H,22,25)/t16-/m0/s1
InChIKeyGCVCNTXBDWDVAN-INIZCTEOSA-N
XLogP2.17
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[[(2S)-oxolan-2-yl]methyl]-1-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide with MolForge

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Related Compounds

N-benzyl-1-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide
CID 53106373
N-(4-methylcyclohexyl)-1-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide
CID 53106361
2-oxo-N-(oxolan-2-ylmethyl)-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 133207615
N-(3-acetylphenyl)-1-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide
CID 53106352
1-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonyl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 53106315
N-(3,4-difluorophenyl)-1-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide
CID 53106366
N-(4-methoxyphenyl)-1-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide
CID 53106320
N-(6-methyl-2-pyridinyl)-1-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide
CID 53106318
1-[(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]-N-propan-2-ylpiperidine-4-carboxamide
CID 53106217
N-(3-methylsulfanylphenyl)-1-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide
CID 53106354
N-(3-methoxyphenyl)-1-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide
CID 53106319
1-(4-methylsulfanylphenyl)sulfonyl-N-[[(2S)-oxolan-2-yl]methyl]piperidine-4-carboxamide
CID 7445179

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-oxolan-2-yl]methyl]-1-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide?
The IUPAC name of N-[[(2S)-oxolan-2-yl]methyl]-1-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide (CID 95085367) is N-[[(2S)-oxolan-2-yl]methyl]-1-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[[(2S)-oxolan-2-yl]methyl]-1-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide?
The canonical SMILES for N-[[(2S)-oxolan-2-yl]methyl]-1-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide is CCCn1c(=O)sc2cc(S(=O)(=O)N3CCC(C(=O)NC[C@@H]4CCCO4)CC3)ccc21.
What is the InChIKey of N-[[(2S)-oxolan-2-yl]methyl]-1-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide?
The InChIKey is GCVCNTXBDWDVAN-INIZCTEOSA-N. The full InChI is InChI=1S/C21H29N3O5S2/c1-2-9-24-18-6-5-17(13-19(18)30-21(24)26)31(27,28)23-10-7-15(8-11-23)20(25)22-14-16-4-3-12-29-16/h5-6,13,15-16H,2-4,7-12,14H2,1H3,(H,22,25)/t16-/m0/s1.
What are the key properties of N-[[(2S)-oxolan-2-yl]methyl]-1-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide?
N-[[(2S)-oxolan-2-yl]methyl]-1-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide has a molecular weight of 467.61 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-oxolan-2-yl]methyl]-1-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide is sourced from PubChem (CID 95085367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).