(2S)-1-(3-aminopropanoyl)-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-2-carboxamide

C17H22N4O2S — CID 134235951

IUPAC(2S)-1-(3-aminopropanoyl)-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-2-carboxamide
SMILESCc1ccc2nc(NC(=O)[C@@H]3CCCCN3C(=O)CCN)sc2c1
InChIInChI=1S/C17H22N4O2S/c1-11-5-6-12-14(10-11)24-17(19-12)20-16(23)13-4-2-3-9-21(13)15(22)7-8-18/h5-6,10,13H,2-4,7-9,18H2,1H3,(H,19,20,23)/t13-/m0/s1
InChIKeyKKGAQFYXMFYMPW-ZDUSSCGKSA-N
MW346.46 g/mol
LogP2.27
Rot. Bonds4

About (2S)-1-(3-aminopropanoyl)-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-2-carboxamide

(2S)-1-(3-aminopropanoyl)-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-2-carboxamide (PubChem CID 134235951) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is (2S)-1-(3-aminopropanoyl)-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(3-aminopropanoyl)-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-2-carboxamide
PubChem CID134235951
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name(2S)-1-(3-aminopropanoyl)-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-2-carboxamide
SMILESCc1ccc2nc(NC(=O)[C@@H]3CCCCN3C(=O)CCN)sc2c1
InChIInChI=1S/C17H22N4O2S/c1-11-5-6-12-14(10-11)24-17(19-12)20-16(23)13-4-2-3-9-21(13)15(22)7-8-18/h5-6,10,13H,2-4,7-9,18H2,1H3,(H,19,20,23)/t13-/m0/s1
InChIKeyKKGAQFYXMFYMPW-ZDUSSCGKSA-N
XLogP2.27
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-(3-aminopropanoyl)-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 134235943
(2R)-1-[2-(methylamino)acetyl]-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-2-carboxamide
CID 134235955
(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 134235936
(2S)-1-[(2R)-2-amino-3-methylbutanoyl]-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 134235935
N-(1,3-benzothiazol-2-yl)-1-[4-(4-methylphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxamide
CID 86945128
N-(1,3-benzothiazol-2-yl)-1-[4-(3-methylphenoxy)butanoyl]pyrrolidine-2-carboxamide
CID 42950696
N-(1,3-benzothiazol-2-yl)-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxamide
CID 86882394
N-(1,3-benzothiazol-2-yl)-1-[3-(2-methylphenyl)propanoyl]pyrrolidine-2-carboxamide
CID 86888811
1-(2-fluorophenyl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 24644596
1-butanoyl-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 60526922
N-(6-butyl-1,3-benzothiazol-2-yl)-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide
CID 55630197
(2R)-1-[2-(ethylamino)acetyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]pyrrolidine-2-carboxamide
CID 122633237

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-aminopropanoyl)-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-2-carboxamide?
The IUPAC name of (2S)-1-(3-aminopropanoyl)-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-2-carboxamide (CID 134235951) is (2S)-1-(3-aminopropanoyl)-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(3-aminopropanoyl)-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-2-carboxamide?
The canonical SMILES for (2S)-1-(3-aminopropanoyl)-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-2-carboxamide is Cc1ccc2nc(NC(=O)[C@@H]3CCCCN3C(=O)CCN)sc2c1.
What is the InChIKey of (2S)-1-(3-aminopropanoyl)-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-2-carboxamide?
The InChIKey is KKGAQFYXMFYMPW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-11-5-6-12-14(10-11)24-17(19-12)20-16(23)13-4-2-3-9-21(13)15(22)7-8-18/h5-6,10,13H,2-4,7-9,18H2,1H3,(H,19,20,23)/t13-/m0/s1.
What are the key properties of (2S)-1-(3-aminopropanoyl)-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-2-carboxamide?
(2S)-1-(3-aminopropanoyl)-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-2-carboxamide has a molecular weight of 346.46 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-aminopropanoyl)-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-2-carboxamide is sourced from PubChem (CID 134235951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).