(3S)-1-acetyl-N-methyl-N-[[(4R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]pyrrolidine-3-carboxamide

C17H25N3O2S — CID 129335901

IUPAC(3S)-1-acetyl-N-methyl-N-[[(4R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]pyrrolidine-3-carboxamide
SMILESCC(=O)N1CC[C@H](C(=O)N(C)C[C@H]2CCCc3sc(C)nc32)C1
InChIInChI=1S/C17H25N3O2S/c1-11-18-16-13(5-4-6-15(16)23-11)9-19(3)17(22)14-7-8-20(10-14)12(2)21/h13-14H,4-10H2,1-3H3/t13-,14+/m1/s1
InChIKeyPUPAYSHMFSUFNP-KGLIPLIRSA-N
MW335.47 g/mol
LogP2.20
Rot. Bonds3

About (3S)-1-acetyl-N-methyl-N-[[(4R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]pyrrolidine-3-carboxamide

(3S)-1-acetyl-N-methyl-N-[[(4R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]pyrrolidine-3-carboxamide (PubChem CID 129335901) has the molecular formula C17H25N3O2S and a molecular weight of 335.47 g/mol. Its IUPAC name is (3S)-1-acetyl-N-methyl-N-[[(4R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-acetyl-N-methyl-N-[[(4R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]pyrrolidine-3-carboxamide
PubChem CID129335901
Molecular FormulaC17H25N3O2S
Molecular Weight335.47 g/mol
Exact Mass335.17
IUPAC Name(3S)-1-acetyl-N-methyl-N-[[(4R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]pyrrolidine-3-carboxamide
SMILESCC(=O)N1CC[C@H](C(=O)N(C)C[C@H]2CCCc3sc(C)nc32)C1
InChIInChI=1S/C17H25N3O2S/c1-11-18-16-13(5-4-6-15(16)23-11)9-19(3)17(22)14-7-8-20(10-14)12(2)21/h13-14H,4-10H2,1-3H3/t13-,14+/m1/s1
InChIKeyPUPAYSHMFSUFNP-KGLIPLIRSA-N
XLogP2.20
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S)-1-acetyl-N-methyl-N-[[(4R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]pyrrolidine-3-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 (3S)-1-acetyl-N-methyl-N-[[(4R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-acetyl-N-methyl-N-[[(4R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]pyrrolidine-3-carboxamide (CID 129335901) is (3S)-1-acetyl-N-methyl-N-[[(4R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-acetyl-N-methyl-N-[[(4R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-acetyl-N-methyl-N-[[(4R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]pyrrolidine-3-carboxamide is CC(=O)N1CC[C@H](C(=O)N(C)C[C@H]2CCCc3sc(C)nc32)C1.
What is the InChIKey of (3S)-1-acetyl-N-methyl-N-[[(4R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]pyrrolidine-3-carboxamide?
The InChIKey is PUPAYSHMFSUFNP-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H25N3O2S/c1-11-18-16-13(5-4-6-15(16)23-11)9-19(3)17(22)14-7-8-20(10-14)12(2)21/h13-14H,4-10H2,1-3H3/t13-,14+/m1/s1.
What are the key properties of (3S)-1-acetyl-N-methyl-N-[[(4R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]pyrrolidine-3-carboxamide?
(3S)-1-acetyl-N-methyl-N-[[(4R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]pyrrolidine-3-carboxamide has a molecular weight of 335.47 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-acetyl-N-methyl-N-[[(4R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 129335901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).