N-(6-butyl-1,3-benzothiazol-2-yl)-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide

C20H25N3O2S — CID 55630197

IUPACN-(6-butyl-1,3-benzothiazol-2-yl)-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide
SMILESCCCCc1ccc2nc(NC(=O)C3CCCN3C(=O)C3CC3)sc2c1
InChIInChI=1S/C20H25N3O2S/c1-2-3-5-13-7-10-15-17(12-13)26-20(21-15)22-18(24)16-6-4-11-23(16)19(25)14-8-9-14/h7,10,12,14,16H,2-6,8-9,11H2,1H3,(H,21,22,24)
InChIKeyYCXKLFCKKPGMBJ-UHFFFAOYSA-N
MW371.51 g/mol
LogP3.98
Rot. Bonds6

About N-(6-butyl-1,3-benzothiazol-2-yl)-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide

N-(6-butyl-1,3-benzothiazol-2-yl)-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide (PubChem CID 55630197) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is N-(6-butyl-1,3-benzothiazol-2-yl)-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(6-butyl-1,3-benzothiazol-2-yl)-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide
PubChem CID55630197
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC NameN-(6-butyl-1,3-benzothiazol-2-yl)-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide
SMILESCCCCc1ccc2nc(NC(=O)C3CCCN3C(=O)C3CC3)sc2c1
InChIInChI=1S/C20H25N3O2S/c1-2-3-5-13-7-10-15-17(12-13)26-20(21-15)22-18(24)16-6-4-11-23(16)19(25)14-8-9-14/h7,10,12,14,16H,2-6,8-9,11H2,1H3,(H,21,22,24)
InChIKeyYCXKLFCKKPGMBJ-UHFFFAOYSA-N
XLogP3.98
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(6-butyl-1,3-benzothiazol-2-yl)-1-methylsulfonylpiperidine-4-carboxamide
CID 24603334
(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-(3-aminopropanoyl)-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-2-carboxamide
CID 134235951
(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
4-butyl-N-(6-ethyl-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide
CID 108745483
N-benzo[e][1,3]benzothiazol-2-yl-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide
CID 55630434
(3R)-1-(cyclopropanecarbonyl)-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 94819627
2-bromo-N-(6-butyl-1,3-benzothiazol-2-yl)-3-methylbutanamide
CID 17244883
N-(1,3-benzothiazol-2-yl)-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxamide
CID 86882394
methyl N-[2-[(6-butyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]carbamate
CID 60529886

Frequently Asked Questions

What is the IUPAC name of N-(6-butyl-1,3-benzothiazol-2-yl)-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-(6-butyl-1,3-benzothiazol-2-yl)-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide (CID 55630197) is N-(6-butyl-1,3-benzothiazol-2-yl)-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(6-butyl-1,3-benzothiazol-2-yl)-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-(6-butyl-1,3-benzothiazol-2-yl)-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide is CCCCc1ccc2nc(NC(=O)C3CCCN3C(=O)C3CC3)sc2c1.
What is the InChIKey of N-(6-butyl-1,3-benzothiazol-2-yl)-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide?
The InChIKey is YCXKLFCKKPGMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S/c1-2-3-5-13-7-10-15-17(12-13)26-20(21-15)22-18(24)16-6-4-11-23(16)19(25)14-8-9-14/h7,10,12,14,16H,2-6,8-9,11H2,1H3,(H,21,22,24).
What are the key properties of N-(6-butyl-1,3-benzothiazol-2-yl)-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide?
N-(6-butyl-1,3-benzothiazol-2-yl)-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide has a molecular weight of 371.51 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-butyl-1,3-benzothiazol-2-yl)-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 55630197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).