N-(2-methyl-1,3-benzothiazol-6-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide

C18H17N3O2S2 — CID 4786603

IUPACN-(2-methyl-1,3-benzothiazol-6-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
SMILESCc1nc2ccc(NC(=O)C3CCCN3C(=O)c3cccs3)cc2s1
InChIInChI=1S/C18H17N3O2S2/c1-11-19-13-7-6-12(10-16(13)25-11)20-17(22)14-4-2-8-21(14)18(23)15-5-3-9-24-15/h3,5-7,9-10,14H,2,4,8H2,1H3,(H,20,22)
InChIKeyLTACXDOLZBGGQK-UHFFFAOYSA-N
MW371.49 g/mol
LogP3.91
Rot. Bonds3

About N-(2-methyl-1,3-benzothiazol-6-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide

N-(2-methyl-1,3-benzothiazol-6-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 4786603) has the molecular formula C18H17N3O2S2 and a molecular weight of 371.49 g/mol. Its IUPAC name is N-(2-methyl-1,3-benzothiazol-6-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(2-methyl-1,3-benzothiazol-6-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
PubChem CID4786603
Molecular FormulaC18H17N3O2S2
Molecular Weight371.49 g/mol
Exact Mass371.08
IUPAC NameN-(2-methyl-1,3-benzothiazol-6-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
SMILESCc1nc2ccc(NC(=O)C3CCCN3C(=O)c3cccs3)cc2s1
InChIInChI=1S/C18H17N3O2S2/c1-11-19-13-7-6-12(10-16(13)25-11)20-17(22)14-4-2-8-21(14)18(23)15-5-3-9-24-15/h3,5-7,9-10,14H,2,4,8H2,1H3,(H,20,22)
InChIKeyLTACXDOLZBGGQK-UHFFFAOYSA-N
XLogP3.91
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(3,4-dimethylphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 1203465
1-(thiophene-2-carbonyl)-N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]pyrrolidine-2-carboxamide
CID 3416148
N-[2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 3505402
N-(3-fluoro-4-methylphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 51159772
N-[3-(methylcarbamoyl)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 112767377
N-(2,3-dihydro-1H-inden-5-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 42908057
methyl 3-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]benzoate
CID 9323125
(2S)-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 49169879
(2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 42117230
N-(4-acetamidophenyl)-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 18225954
(2R)-N-(4-methyl-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 2650203
N-(3,5-dimethoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 17406462

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-1,3-benzothiazol-6-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-(2-methyl-1,3-benzothiazol-6-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (CID 4786603) is N-(2-methyl-1,3-benzothiazol-6-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(2-methyl-1,3-benzothiazol-6-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-(2-methyl-1,3-benzothiazol-6-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is Cc1nc2ccc(NC(=O)C3CCCN3C(=O)c3cccs3)cc2s1.
What is the InChIKey of N-(2-methyl-1,3-benzothiazol-6-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is LTACXDOLZBGGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S2/c1-11-19-13-7-6-12(10-16(13)25-11)20-17(22)14-4-2-8-21(14)18(23)15-5-3-9-24-15/h3,5-7,9-10,14H,2,4,8H2,1H3,(H,20,22).
What are the key properties of N-(2-methyl-1,3-benzothiazol-6-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
N-(2-methyl-1,3-benzothiazol-6-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 371.49 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-1,3-benzothiazol-6-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 4786603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).