4-[[1-(3-chlorophenyl)cyclopropyl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(1,1-dioxothian-4-yl)quinazoline-2-carboxamide

C28H28ClN5O4S — CID 129182207

About 4-[[1-(3-chlorophenyl)cyclopropyl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(1,1-dioxothian-4-yl)quinazoline-2-carboxamide

4-[[1-(3-chlorophenyl)cyclopropyl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(1,1-dioxothian-4-yl)quinazoline-2-carboxamide (PubChem CID 129182207) has the molecular formula C28H28ClN5O4S and a molecular weight of 566.08 g/mol. Its IUPAC name is 4-[[1-(3-chlorophenyl)cyclopropyl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(1,1-dioxothian-4-yl)quinazoline-2-carboxamide.

Molecular Properties

• Compound Name: 4-[[1-(3-chlorophenyl)cyclopropyl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(1,1-dioxothian-4-yl)quinazoline-2-carboxamide
• PubChem CID: 129182207
• Molecular Formula: C28H28ClN5O4S
• Molecular Weight: 566.08 g/mol
• Exact Mass: 565.16
• IUPAC Name: 4-[[1-(3-chlorophenyl)cyclopropyl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(1,1-dioxothian-4-yl)quinazoline-2-carboxamide
• SMILES: Cc1noc(C)c1-c1ccc2nc(C(=O)NC3CCS(=O)(=O)CC3)nc(NC3(c4cccc(Cl)c4)CC3)c2c1
• InChI: InChI=1S/C28H28ClN5O4S/c1-16-24(17(2)38-34-16)18-6-7-23-22(14-18)25(33-28(10-11-28)19-4-3-5-20(29)15-19)32-26(31-23)27(35)30-21-8-12-39(36,37)13-9-21/h3-7,14-15,21H,8-13H2,1-2H3,(H,30,35)(H,31,32,33)
• InChIKey: ZTRLWZWDPFTJKK-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 127.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.08
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3-chlorophenyl)cyclopropyl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(1,1-dioxothian-4-yl)quinazoline-2-carboxamide?

The IUPAC name of 4-[[1-(3-chlorophenyl)cyclopropyl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(1,1-dioxothian-4-yl)quinazoline-2-carboxamide (CID 129182207) is 4-[[1-(3-chlorophenyl)cyclopropyl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(1,1-dioxothian-4-yl)quinazoline-2-carboxamide.

What is the SMILES notation for 4-[[1-(3-chlorophenyl)cyclopropyl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(1,1-dioxothian-4-yl)quinazoline-2-carboxamide?

The canonical SMILES for 4-[[1-(3-chlorophenyl)cyclopropyl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(1,1-dioxothian-4-yl)quinazoline-2-carboxamide is Cc1noc(C)c1-c1ccc2nc(C(=O)NC3CCS(=O)(=O)CC3)nc(NC3(c4cccc(Cl)c4)CC3)c2c1.

What is the InChIKey of 4-[[1-(3-chlorophenyl)cyclopropyl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(1,1-dioxothian-4-yl)quinazoline-2-carboxamide?

The InChIKey is ZTRLWZWDPFTJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN5O4S/c1-16-24(17(2)38-34-16)18-6-7-23-22(14-18)25(33-28(10-11-28)19-4-3-5-20(29)15-19)32-26(31-23)27(35)30-21-8-12-39(36,37)13-9-21/h3-7,14-15,21H,8-13H2,1-2H3,(H,30,35)(H,31,32,33).

What are the key properties of 4-[[1-(3-chlorophenyl)cyclopropyl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(1,1-dioxothian-4-yl)quinazoline-2-carboxamide?

4-[[1-(3-chlorophenyl)cyclopropyl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(1,1-dioxothian-4-yl)quinazoline-2-carboxamide has a molecular weight of 566.08 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-(3-chlorophenyl)cyclopropyl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(1,1-dioxothian-4-yl)quinazoline-2-carboxamide is sourced from PubChem (CID 129182207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).