N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide

C17H19N3O2S2 — CID 653698

IUPACN-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1nc2c(s1)CCCC2)C1CCCN1C(=O)c1cccs1
InChIInChI=1S/C17H19N3O2S2/c21-15(19-17-18-11-5-1-2-7-13(11)24-17)12-6-3-9-20(12)16(22)14-8-4-10-23-14/h4,8,10,12H,1-3,5-7,9H2,(H,18,19,21)
InChIKeySTECKYUCYHAALA-UHFFFAOYSA-N
MW361.49 g/mol
LogP3.33
Rot. Bonds3

About N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide

N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 653698) has the molecular formula C17H19N3O2S2 and a molecular weight of 361.49 g/mol. Its IUPAC name is N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
PubChem CID653698
Molecular FormulaC17H19N3O2S2
Molecular Weight361.49 g/mol
Exact Mass361.09
IUPAC NameN-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1nc2c(s1)CCCC2)C1CCCN1C(=O)c1cccs1
InChIInChI=1S/C17H19N3O2S2/c21-15(19-17-18-11-5-1-2-7-13(11)24-17)12-6-3-9-20(12)16(22)14-8-4-10-23-14/h4,8,10,12H,1-3,5-7,9H2,(H,18,19,21)
InChIKeySTECKYUCYHAALA-UHFFFAOYSA-N
XLogP3.33
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (CID 653698) is N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is O=C(Nc1nc2c(s1)CCCC2)C1CCCN1C(=O)c1cccs1.
What is the InChIKey of N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is STECKYUCYHAALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S2/c21-15(19-17-18-11-5-1-2-7-13(11)24-17)12-6-3-9-20(12)16(22)14-8-4-10-23-14/h4,8,10,12H,1-3,5-7,9H2,(H,18,19,21).
What are the key properties of N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 361.49 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 653698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).