N-(1,3-benzothiazol-2-yl)-3-[(3R)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide

C24H25N3O3S — CID 31765132

About N-(1,3-benzothiazol-2-yl)-3-[(3R)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide

N-(1,3-benzothiazol-2-yl)-3-[(3R)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide (PubChem CID 31765132) has the molecular formula C24H25N3O3S and a molecular weight of 435.55 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-3-[(3R)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide.

Molecular Properties

• Compound Name: N-(1,3-benzothiazol-2-yl)-3-[(3R)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
• PubChem CID: 31765132
• Molecular Formula: C24H25N3O3S
• Molecular Weight: 435.55 g/mol
• Exact Mass: 435.16
• IUPAC Name: N-(1,3-benzothiazol-2-yl)-3-[(3R)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
• SMILES: O=C1Nc2ccccc2C[C@H]1CCC(=O)N(C[C@@H]1CCCO1)c1nc2ccccc2s1
• InChI: InChI=1S/C24H25N3O3S/c28-22(12-11-17-14-16-6-1-2-8-19(16)25-23(17)29)27(15-18-7-5-13-30-18)24-26-20-9-3-4-10-21(20)31-24/h1-4,6,8-10,17-18H,5,7,11-15H2,(H,25,29)/t17-,18+/m1/s1
• InChIKey: VVZUNCVBTXUEBF-MSOLQXFVSA-N
• XLogP: 4.40
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.55
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-3-[(3R)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide?

The IUPAC name of N-(1,3-benzothiazol-2-yl)-3-[(3R)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide (CID 31765132) is N-(1,3-benzothiazol-2-yl)-3-[(3R)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide.

What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-3-[(3R)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide?

The canonical SMILES for N-(1,3-benzothiazol-2-yl)-3-[(3R)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide is O=C1Nc2ccccc2C[C@H]1CCC(=O)N(C[C@@H]1CCCO1)c1nc2ccccc2s1.

What is the InChIKey of N-(1,3-benzothiazol-2-yl)-3-[(3R)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide?

The InChIKey is VVZUNCVBTXUEBF-MSOLQXFVSA-N. The full InChI is InChI=1S/C24H25N3O3S/c28-22(12-11-17-14-16-6-1-2-8-19(16)25-23(17)29)27(15-18-7-5-13-30-18)24-26-20-9-3-4-10-21(20)31-24/h1-4,6,8-10,17-18H,5,7,11-15H2,(H,25,29)/t17-,18+/m1/s1.

What are the key properties of N-(1,3-benzothiazol-2-yl)-3-[(3R)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide?

N-(1,3-benzothiazol-2-yl)-3-[(3R)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide has a molecular weight of 435.55 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzothiazol-2-yl)-3-[(3R)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide is sourced from PubChem (CID 31765132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).