(2R)-2-(1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]piperidine-1-carbothioamide

C18H23N3OS2 — CID 8563031

IUPAC(2R)-2-(1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]piperidine-1-carbothioamide
SMILESS=C(NC[C@@H]1CCCO1)N1CCCC[C@@H]1c1nc2ccccc2s1
InChIInChI=1S/C18H23N3OS2/c23-18(19-12-13-6-5-11-22-13)21-10-4-3-8-15(21)17-20-14-7-1-2-9-16(14)24-17/h1-2,7,9,13,15H,3-6,8,10-12H2,(H,19,23)/t13-,15+/m0/s1
InChIKeyNXONBUISQZSJGD-DZGCQCFKSA-N
MW361.54 g/mol
LogP3.88
Rot. Bonds3

About (2R)-2-(1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]piperidine-1-carbothioamide

(2R)-2-(1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]piperidine-1-carbothioamide (PubChem CID 8563031) has the molecular formula C18H23N3OS2 and a molecular weight of 361.54 g/mol. Its IUPAC name is (2R)-2-(1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]piperidine-1-carbothioamide.

Molecular Properties

Compound Name(2R)-2-(1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]piperidine-1-carbothioamide
PubChem CID8563031
Molecular FormulaC18H23N3OS2
Molecular Weight361.54 g/mol
Exact Mass361.13
IUPAC Name(2R)-2-(1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]piperidine-1-carbothioamide
SMILESS=C(NC[C@@H]1CCCO1)N1CCCC[C@@H]1c1nc2ccccc2s1
InChIInChI=1S/C18H23N3OS2/c23-18(19-12-13-6-5-11-22-13)21-10-4-3-8-15(21)17-20-14-7-1-2-9-16(14)24-17/h1-2,7,9,13,15H,3-6,8,10-12H2,(H,19,23)/t13-,15+/m0/s1
InChIKeyNXONBUISQZSJGD-DZGCQCFKSA-N
XLogP3.88
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.54
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(1,3-benzothiazol-2-yl)-N-benzylpyrrolidine-1-carbothioamide
CID 8770961
[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 41012818
(2S)-2-(1,3-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)pyrrolidine-1-carbothioamide
CID 94744822
methyl 6-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidine-1-carbothioyl]amino]hexanoate
CID 8563060
[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-[[(2R)-oxolan-2-yl]methoxy]phenyl]methanone
CID 9461544
(2S)-2-(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)pyrrolidine-1-carbothioamide
CID 8681588
(2S)-2-(1-methylpyrrol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]azepane-1-carbothioamide
CID 8560479
2-(1,3-benzothiazol-2-yl)-N-prop-2-ynylpiperidine-1-carboxamide
CID 87000038
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 51471043
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 9135161
(2S)-2-(1,3-benzothiazol-2-yl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrrolidine-1-carboxamide
CID 129366387

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]piperidine-1-carbothioamide?
The IUPAC name of (2R)-2-(1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]piperidine-1-carbothioamide (CID 8563031) is (2R)-2-(1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]piperidine-1-carbothioamide.
What is the SMILES notation for (2R)-2-(1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]piperidine-1-carbothioamide?
The canonical SMILES for (2R)-2-(1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]piperidine-1-carbothioamide is S=C(NC[C@@H]1CCCO1)N1CCCC[C@@H]1c1nc2ccccc2s1.
What is the InChIKey of (2R)-2-(1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]piperidine-1-carbothioamide?
The InChIKey is NXONBUISQZSJGD-DZGCQCFKSA-N. The full InChI is InChI=1S/C18H23N3OS2/c23-18(19-12-13-6-5-11-22-13)21-10-4-3-8-15(21)17-20-14-7-1-2-9-16(14)24-17/h1-2,7,9,13,15H,3-6,8,10-12H2,(H,19,23)/t13-,15+/m0/s1.
What are the key properties of (2R)-2-(1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]piperidine-1-carbothioamide?
(2R)-2-(1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]piperidine-1-carbothioamide has a molecular weight of 361.54 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]piperidine-1-carbothioamide is sourced from PubChem (CID 8563031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).