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

C16H20N4O2S — CID 134235943

IUPAC(2S)-1-(3-aminopropanoyl)-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
SMILESCc1ccc2nc(NC(=O)[C@@H]3CCCN3C(=O)CCN)sc2c1
InChIInChI=1S/C16H20N4O2S/c1-10-4-5-11-13(9-10)23-16(18-11)19-15(22)12-3-2-8-20(12)14(21)6-7-17/h4-5,9,12H,2-3,6-8,17H2,1H3,(H,18,19,22)/t12-/m0/s1
InChIKeyQIDXEERNOWIKGM-LBPRGKRZSA-N
MW332.43 g/mol
LogP1.88
Rot. Bonds4

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

(2S)-1-(3-aminopropanoyl)-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide (PubChem CID 134235943) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is (2S)-1-(3-aminopropanoyl)-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(3-aminopropanoyl)-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
PubChem CID134235943
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC Name(2S)-1-(3-aminopropanoyl)-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
SMILESCc1ccc2nc(NC(=O)[C@@H]3CCCN3C(=O)CCN)sc2c1
InChIInChI=1S/C16H20N4O2S/c1-10-4-5-11-13(9-10)23-16(18-11)19-15(22)12-3-2-8-20(12)14(21)6-7-17/h4-5,9,12H,2-3,6-8,17H2,1H3,(H,18,19,22)/t12-/m0/s1
InChIKeyQIDXEERNOWIKGM-LBPRGKRZSA-N
XLogP1.88
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 51.88
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)piperidine-2-carboxamide
CID 134235951
(2R)-1-[2-(methylamino)acetyl]-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-2-carboxamide
CID 134235955
(2S)-1-[(2R)-2-amino-3-methylbutanoyl]-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 134235935
(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 134235936
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)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(3-aminopropanoyl)-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide (CID 134235943) is (2S)-1-(3-aminopropanoyl)-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(3-aminopropanoyl)-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(3-aminopropanoyl)-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide is Cc1ccc2nc(NC(=O)[C@@H]3CCCN3C(=O)CCN)sc2c1.
What is the InChIKey of (2S)-1-(3-aminopropanoyl)-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide?
The InChIKey is QIDXEERNOWIKGM-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-10-4-5-11-13(9-10)23-16(18-11)19-15(22)12-3-2-8-20(12)14(21)6-7-17/h4-5,9,12H,2-3,6-8,17H2,1H3,(H,18,19,22)/t12-/m0/s1.
What are the key properties of (2S)-1-(3-aminopropanoyl)-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide?
(2S)-1-(3-aminopropanoyl)-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 332.43 g/mol, XLogP of 1.88, 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)pyrrolidine-2-carboxamide is sourced from PubChem (CID 134235943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).