(2S)-N-(1,3-benzodioxol-5-yl)-2-[[(2R)-2-[3-(cyclohexylamino)-3-oxopropyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide

C30H33N5O5S — CID 98357480

About (2S)-N-(1,3-benzodioxol-5-yl)-2-[[(2R)-2-[3-(cyclohexylamino)-3-oxopropyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide

(2S)-N-(1,3-benzodioxol-5-yl)-2-[[(2R)-2-[3-(cyclohexylamino)-3-oxopropyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide (PubChem CID 98357480) has the molecular formula C30H33N5O5S and a molecular weight of 575.69 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-yl)-2-[[(2R)-2-[3-(cyclohexylamino)-3-oxopropyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide.

Molecular Properties

• Compound Name: (2S)-N-(1,3-benzodioxol-5-yl)-2-[[(2R)-2-[3-(cyclohexylamino)-3-oxopropyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide
• PubChem CID: 98357480
• Molecular Formula: C30H33N5O5S
• Molecular Weight: 575.69 g/mol
• Exact Mass: 575.22
• IUPAC Name: (2S)-N-(1,3-benzodioxol-5-yl)-2-[[(2R)-2-[3-(cyclohexylamino)-3-oxopropyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide
• SMILES: CC[C@H](SC1=Nc2ccccc2C2=N[C@H](CCC(=O)NC3CCCCC3)C(=O)N12)C(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C30H33N5O5S/c1-2-25(28(37)32-19-12-14-23-24(16-19)40-17-39-23)41-30-34-21-11-7-6-10-20(21)27-33-22(29(38)35(27)30)13-15-26(36)31-18-8-4-3-5-9-18/h6-7,10-12,14,16,18,22,25H,2-5,8-9,13,15,17H2,1H3,(H,31,36)(H,32,37)/t22-,25+/m1/s1
• InChIKey: CMXJWTADTLSVES-RDGATRHJSA-N
• XLogP: 4.75
• TPSA: 121.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.69
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-[[(2R)-2-[3-(cyclohexylamino)-3-oxopropyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide (CID 98357480) is (2S)-N-(1,3-benzodioxol-5-yl)-2-[[(2R)-2-[3-(cyclohexylamino)-3-oxopropyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide.

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

The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-yl)-2-[[(2R)-2-[3-(cyclohexylamino)-3-oxopropyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide is CC[C@H](SC1=Nc2ccccc2C2=N[C@H](CCC(=O)NC3CCCCC3)C(=O)N12)C(=O)Nc1ccc2c(c1)OCO2.

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

The InChIKey is CMXJWTADTLSVES-RDGATRHJSA-N. The full InChI is InChI=1S/C30H33N5O5S/c1-2-25(28(37)32-19-12-14-23-24(16-19)40-17-39-23)41-30-34-21-11-7-6-10-20(21)27-33-22(29(38)35(27)30)13-15-26(36)31-18-8-4-3-5-9-18/h6-7,10-12,14,16,18,22,25H,2-5,8-9,13,15,17H2,1H3,(H,31,36)(H,32,37)/t22-,25+/m1/s1.

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

(2S)-N-(1,3-benzodioxol-5-yl)-2-[[(2R)-2-[3-(cyclohexylamino)-3-oxopropyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide has a molecular weight of 575.69 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(1,3-benzodioxol-5-yl)-2-[[(2R)-2-[3-(cyclohexylamino)-3-oxopropyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide is sourced from PubChem (CID 98357480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).