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

C21H23N3OS2 — CID 97196866

IUPAC(2S)-2-(1,3-benzothiazol-2-yl)-N-[(4-methylsulfanylphenyl)methyl]piperidine-1-carboxamide
SMILESCSc1ccc(CNC(=O)N2CCCC[C@H]2c2nc3ccccc3s2)cc1
InChIInChI=1S/C21H23N3OS2/c1-26-16-11-9-15(10-12-16)14-22-21(25)24-13-5-4-7-18(24)20-23-17-6-2-3-8-19(17)27-20/h2-3,6,8-12,18H,4-5,7,13-14H2,1H3,(H,22,25)/t18-/m0/s1
InChIKeyCDZGYDSDTDTLRC-SFHVURJKSA-N
MW397.57 g/mol
LogP5.45
Rot. Bonds4

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

(2S)-2-(1,3-benzothiazol-2-yl)-N-[(4-methylsulfanylphenyl)methyl]piperidine-1-carboxamide (PubChem CID 97196866) has the molecular formula C21H23N3OS2 and a molecular weight of 397.57 g/mol. Its IUPAC name is (2S)-2-(1,3-benzothiazol-2-yl)-N-[(4-methylsulfanylphenyl)methyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-(1,3-benzothiazol-2-yl)-N-[(4-methylsulfanylphenyl)methyl]piperidine-1-carboxamide
PubChem CID97196866
Molecular FormulaC21H23N3OS2
Molecular Weight397.57 g/mol
Exact Mass397.13
IUPAC Name(2S)-2-(1,3-benzothiazol-2-yl)-N-[(4-methylsulfanylphenyl)methyl]piperidine-1-carboxamide
SMILESCSc1ccc(CNC(=O)N2CCCC[C@H]2c2nc3ccccc3s2)cc1
InChIInChI=1S/C21H23N3OS2/c1-26-16-11-9-15(10-12-16)14-22-21(25)24-13-5-4-7-18(24)20-23-17-6-2-3-8-19(17)27-20/h2-3,6,8-12,18H,4-5,7,13-14H2,1H3,(H,22,25)/t18-/m0/s1
InChIKeyCDZGYDSDTDTLRC-SFHVURJKSA-N
XLogP5.45
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.57
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)pyrrolidine-1-carboxamide
CID 53497837
2-(1,3-benzothiazol-2-yl)-N-prop-2-ynylpiperidine-1-carboxamide
CID 87000038
(2S)-2-(1,3-benzothiazol-2-yl)-N-[(2R)-2-(dimethylamino)propyl]piperidine-1-carboxamide
CID 95133893
(2S)-2-(1,3-benzothiazol-2-yl)-N-[(2S)-2-(dimethylamino)propyl]piperidine-1-carboxamide
CID 95133892
(2S)-2-(1,3-benzothiazol-2-yl)-N-(4-methoxybutyl)piperidine-1-carboxamide
CID 94172156
1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-4-(4-methylsulfanylphenyl)butane-1,4-dione
CID 40987213
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-benzylacetamide
CID 9134923
2-(1,3-benzothiazol-2-yl)-N-[(3-ethyl-1H-pyrazol-5-yl)methyl]pyrrolidine-1-carboxamide
CID 139003000
(2R)-2-(1,3-benzothiazol-2-yl)-N-benzylpyrrolidine-1-carbothioamide
CID 8770961
[(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
(2R)-2-(1,3-benzothiazol-2-yl)-N-(4,5-dimethyl-1,3-oxazol-2-yl)piperidine-1-carboxamide
CID 95163100

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-benzothiazol-2-yl)-N-[(4-methylsulfanylphenyl)methyl]piperidine-1-carboxamide?
The IUPAC name of (2S)-2-(1,3-benzothiazol-2-yl)-N-[(4-methylsulfanylphenyl)methyl]piperidine-1-carboxamide (CID 97196866) is (2S)-2-(1,3-benzothiazol-2-yl)-N-[(4-methylsulfanylphenyl)methyl]piperidine-1-carboxamide.
What is the SMILES notation for (2S)-2-(1,3-benzothiazol-2-yl)-N-[(4-methylsulfanylphenyl)methyl]piperidine-1-carboxamide?
The canonical SMILES for (2S)-2-(1,3-benzothiazol-2-yl)-N-[(4-methylsulfanylphenyl)methyl]piperidine-1-carboxamide is CSc1ccc(CNC(=O)N2CCCC[C@H]2c2nc3ccccc3s2)cc1.
What is the InChIKey of (2S)-2-(1,3-benzothiazol-2-yl)-N-[(4-methylsulfanylphenyl)methyl]piperidine-1-carboxamide?
The InChIKey is CDZGYDSDTDTLRC-SFHVURJKSA-N. The full InChI is InChI=1S/C21H23N3OS2/c1-26-16-11-9-15(10-12-16)14-22-21(25)24-13-5-4-7-18(24)20-23-17-6-2-3-8-19(17)27-20/h2-3,6,8-12,18H,4-5,7,13-14H2,1H3,(H,22,25)/t18-/m0/s1.
What are the key properties of (2S)-2-(1,3-benzothiazol-2-yl)-N-[(4-methylsulfanylphenyl)methyl]piperidine-1-carboxamide?
(2S)-2-(1,3-benzothiazol-2-yl)-N-[(4-methylsulfanylphenyl)methyl]piperidine-1-carboxamide has a molecular weight of 397.57 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-benzothiazol-2-yl)-N-[(4-methylsulfanylphenyl)methyl]piperidine-1-carboxamide is sourced from PubChem (CID 97196866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).