N-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide

C29H31N5O5S — CID 98354498

About N-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide

N-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide (PubChem CID 98354498) has the molecular formula C29H31N5O5S and a molecular weight of 561.66 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide
• PubChem CID: 98354498
• Molecular Formula: C29H31N5O5S
• Molecular Weight: 561.66 g/mol
• Exact Mass: 561.20
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide
• SMILES: O=C(CC[C@@H]1N=C2c3ccccc3N=C(SCC(=O)NC3CCCCC3)N2C1=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H31N5O5S/c35-25(30-15-18-10-12-23-24(14-18)39-17-38-23)13-11-22-28(37)34-27(32-22)20-8-4-5-9-21(20)33-29(34)40-16-26(36)31-19-6-2-1-3-7-19/h4-5,8-10,12,14,19,22H,1-3,6-7,11,13,15-17H2,(H,30,35)(H,31,36)/t22-/m0/s1
• InChIKey: QKOIMHHUCAWVAP-QFIPXVFZSA-N
• XLogP: 3.65
• TPSA: 121.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.66
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide (CID 98354498) is N-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide is O=C(CC[C@@H]1N=C2c3ccccc3N=C(SCC(=O)NC3CCCCC3)N2C1=O)NCc1ccc2c(c1)OCO2.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide?

The InChIKey is QKOIMHHUCAWVAP-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H31N5O5S/c35-25(30-15-18-10-12-23-24(14-18)39-17-38-23)13-11-22-28(37)34-27(32-22)20-8-4-5-9-21(20)33-29(34)40-16-26(36)31-19-6-2-1-3-7-19/h4-5,8-10,12,14,19,22H,1-3,6-7,11,13,15-17H2,(H,30,35)(H,31,36)/t22-/m0/s1.

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide?

N-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide has a molecular weight of 561.66 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide is sourced from PubChem (CID 98354498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).