N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]-3-(1,2,4-triazol-1-ylmethyl)benzamide

C19H24N6O2S — CID 11689871

About N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]-3-(1,2,4-triazol-1-ylmethyl)benzamide

N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]-3-(1,2,4-triazol-1-ylmethyl)benzamide (PubChem CID 11689871) has the molecular formula C19H24N6O2S and a molecular weight of 400.51 g/mol. Its IUPAC name is N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]-3-(1,2,4-triazol-1-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]-3-(1,2,4-triazol-1-ylmethyl)benzamide
• PubChem CID: 11689871
• Molecular Formula: C19H24N6O2S
• Molecular Weight: 400.51 g/mol
• Exact Mass: 400.17
• IUPAC Name: N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]-3-(1,2,4-triazol-1-ylmethyl)benzamide
• SMILES: O=C(NC[C@@H]1CN[C@H](C(=O)N2CCSC2)C1)c1cccc(Cn2cncn2)c1
• InChI: InChI=1S/C19H24N6O2S/c26-18(16-3-1-2-14(6-16)10-25-12-20-11-23-25)22-9-15-7-17(21-8-15)19(27)24-4-5-28-13-24/h1-3,6,11-12,15,17,21H,4-5,7-10,13H2,(H,22,26)/t15-,17-/m0/s1
• InChIKey: GCAWUXLJSHWFEO-RDJZCZTQSA-N
• XLogP: 0.57
• TPSA: 92.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.51
LogP ≤ 5	0.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]-3-(1,2,4-triazol-1-ylmethyl)benzamide?

The IUPAC name of N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]-3-(1,2,4-triazol-1-ylmethyl)benzamide (CID 11689871) is N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]-3-(1,2,4-triazol-1-ylmethyl)benzamide.

What is the SMILES notation for N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]-3-(1,2,4-triazol-1-ylmethyl)benzamide?

The canonical SMILES for N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]-3-(1,2,4-triazol-1-ylmethyl)benzamide is O=C(NC[C@@H]1CN[C@H](C(=O)N2CCSC2)C1)c1cccc(Cn2cncn2)c1.

What is the InChIKey of N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]-3-(1,2,4-triazol-1-ylmethyl)benzamide?

The InChIKey is GCAWUXLJSHWFEO-RDJZCZTQSA-N. The full InChI is InChI=1S/C19H24N6O2S/c26-18(16-3-1-2-14(6-16)10-25-12-20-11-23-25)22-9-15-7-17(21-8-15)19(27)24-4-5-28-13-24/h1-3,6,11-12,15,17,21H,4-5,7-10,13H2,(H,22,26)/t15-,17-/m0/s1.

What are the key properties of N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]-3-(1,2,4-triazol-1-ylmethyl)benzamide?

N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]-3-(1,2,4-triazol-1-ylmethyl)benzamide has a molecular weight of 400.51 g/mol, XLogP of 0.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]-3-(1,2,4-triazol-1-ylmethyl)benzamide is sourced from PubChem (CID 11689871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).