2-methyl-N-[(3S)-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]-1,3-benzothiazole-6-carboxamide

C16H16N4OS2 — CID 99875383

IUPAC2-methyl-N-[(3S)-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]-1,3-benzothiazole-6-carboxamide
SMILESCc1nc2ccc(C(=O)N[C@H]3CCN(c4nccs4)C3)cc2s1
InChIInChI=1S/C16H16N4OS2/c1-10-18-13-3-2-11(8-14(13)23-10)15(21)19-12-4-6-20(9-12)16-17-5-7-22-16/h2-3,5,7-8,12H,4,6,9H2,1H3,(H,19,21)/t12-/m0/s1
InChIKeyGEWIJODLNJMLBS-LBPRGKRZSA-N
MW344.47 g/mol
LogP3.07
Rot. Bonds3

About 2-methyl-N-[(3S)-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]-1,3-benzothiazole-6-carboxamide

2-methyl-N-[(3S)-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]-1,3-benzothiazole-6-carboxamide (PubChem CID 99875383) has the molecular formula C16H16N4OS2 and a molecular weight of 344.47 g/mol. Its IUPAC name is 2-methyl-N-[(3S)-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[(3S)-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]-1,3-benzothiazole-6-carboxamide
PubChem CID99875383
Molecular FormulaC16H16N4OS2
Molecular Weight344.47 g/mol
Exact Mass344.08
IUPAC Name2-methyl-N-[(3S)-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]-1,3-benzothiazole-6-carboxamide
SMILESCc1nc2ccc(C(=O)N[C@H]3CCN(c4nccs4)C3)cc2s1
InChIInChI=1S/C16H16N4OS2/c1-10-18-13-3-2-11(8-14(13)23-10)15(21)19-12-4-6-20(9-12)16-17-5-7-22-16/h2-3,5,7-8,12H,4,6,9H2,1H3,(H,19,21)/t12-/m0/s1
InChIKeyGEWIJODLNJMLBS-LBPRGKRZSA-N
XLogP3.07
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.47
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-methyl-N-[(3S)-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]-1,3-benzothiazole-6-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

2-methyl-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]-1,3-benzothiazole-6-carboxamide
CID 99875636
2,4-dimethyl-N-[1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]-1,3-thiazole-5-carboxamide
CID 121144771
3,4-dimethoxy-N-[1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]benzamide
CID 121144613
4-chloro-N-[1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]benzamide
CID 121144583
4-propan-2-yloxy-N-[(3R)-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]benzamide
CID 99875296
3,4-dimethoxy-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]benzamide
CID 90597214
3-(4-fluorophenoxy)-N-[1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]benzamide
CID 121144700
4-[(3-methylphenyl)sulfonylamino]-N-[(3R)-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]benzamide
CID 99875343
N-[1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]furan-2-carboxamide
CID 121144564
4-phenyl-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]benzamide
CID 90597412
1-propyl-3-[1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]urea
CID 121144831
1-phenyl-3-[(3R)-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]urea
CID 99875460

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(3S)-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-methyl-N-[(3S)-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]-1,3-benzothiazole-6-carboxamide (CID 99875383) is 2-methyl-N-[(3S)-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-methyl-N-[(3S)-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-methyl-N-[(3S)-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]-1,3-benzothiazole-6-carboxamide is Cc1nc2ccc(C(=O)N[C@H]3CCN(c4nccs4)C3)cc2s1.
What is the InChIKey of 2-methyl-N-[(3S)-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is GEWIJODLNJMLBS-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H16N4OS2/c1-10-18-13-3-2-11(8-14(13)23-10)15(21)19-12-4-6-20(9-12)16-17-5-7-22-16/h2-3,5,7-8,12H,4,6,9H2,1H3,(H,19,21)/t12-/m0/s1.
What are the key properties of 2-methyl-N-[(3S)-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]-1,3-benzothiazole-6-carboxamide?
2-methyl-N-[(3S)-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 344.47 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(3S)-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 99875383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).