N-benzyl-2-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]acetamide

C27H29N5O3S — CID 163335867

About N-benzyl-2-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]acetamide

N-benzyl-2-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]acetamide (PubChem CID 163335867) has the molecular formula C27H29N5O3S and a molecular weight of 503.63 g/mol. Its IUPAC name is N-benzyl-2-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]acetamide
• PubChem CID: 163335867
• Molecular Formula: C27H29N5O3S
• Molecular Weight: 503.63 g/mol
• Exact Mass: 503.20
• IUPAC Name: N-benzyl-2-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]acetamide
• SMILES: O=C(CC1C(=O)N=C2c3ccccc3N=C(SCC(=O)NC3CCCCC3)N21)NCc1ccccc1
• InChI: InChI=1S/C27H29N5O3S/c33-23(28-16-18-9-3-1-4-10-18)15-22-26(35)31-25-20-13-7-8-14-21(20)30-27(32(22)25)36-17-24(34)29-19-11-5-2-6-12-19/h1,3-4,7-10,13-14,19,22H,2,5-6,11-12,15-17H2,(H,28,33)(H,29,34)
• InChIKey: IAESXFPAUYXJCY-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 103.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.63
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-benzyl-2-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]acetamide (CID 163335867) is N-benzyl-2-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]acetamide.

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

The canonical SMILES for N-benzyl-2-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]acetamide is O=C(CC1C(=O)N=C2c3ccccc3N=C(SCC(=O)NC3CCCCC3)N21)NCc1ccccc1.

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

The InChIKey is IAESXFPAUYXJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O3S/c33-23(28-16-18-9-3-1-4-10-18)15-22-26(35)31-25-20-13-7-8-14-21(20)30-27(32(22)25)36-17-24(34)29-19-11-5-2-6-12-19/h1,3-4,7-10,13-14,19,22H,2,5-6,11-12,15-17H2,(H,28,33)(H,29,34).

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

N-benzyl-2-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]acetamide has a molecular weight of 503.63 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]acetamide is sourced from PubChem (CID 163335867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).