4-(dimethylamino)-N-[5-[4-methoxy-3-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide

C27H33N5O3S2 — CID 10165758

About 4-(dimethylamino)-N-[5-[4-methoxy-3-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide

4-(dimethylamino)-N-[5-[4-methoxy-3-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide (PubChem CID 10165758) has the molecular formula C27H33N5O3S2 and a molecular weight of 539.73 g/mol. Its IUPAC name is 4-(dimethylamino)-N-[5-[4-methoxy-3-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-(dimethylamino)-N-[5-[4-methoxy-3-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide
• PubChem CID: 10165758
• Molecular Formula: C27H33N5O3S2
• Molecular Weight: 539.73 g/mol
• Exact Mass: 539.20
• IUPAC Name: 4-(dimethylamino)-N-[5-[4-methoxy-3-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide
• SMILES: COc1ccc(Sc2cnc(NC(=O)c3ccc(N(C)C)cc3)s2)cc1C(=O)N1CCN(C(C)C)CC1
• InChI: InChI=1S/C27H33N5O3S2/c1-18(2)31-12-14-32(15-13-31)26(34)22-16-21(10-11-23(22)35-5)36-24-17-28-27(37-24)29-25(33)19-6-8-20(9-7-19)30(3)4/h6-11,16-18H,12-15H2,1-5H3,(H,28,29,33)
• InChIKey: MAGGPNKBYYPUBZ-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 78.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.73
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-[5-[4-methoxy-3-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide?

The IUPAC name of 4-(dimethylamino)-N-[5-[4-methoxy-3-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide (CID 10165758) is 4-(dimethylamino)-N-[5-[4-methoxy-3-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide.

What is the SMILES notation for 4-(dimethylamino)-N-[5-[4-methoxy-3-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide?

The canonical SMILES for 4-(dimethylamino)-N-[5-[4-methoxy-3-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide is COc1ccc(Sc2cnc(NC(=O)c3ccc(N(C)C)cc3)s2)cc1C(=O)N1CCN(C(C)C)CC1.

What is the InChIKey of 4-(dimethylamino)-N-[5-[4-methoxy-3-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide?

The InChIKey is MAGGPNKBYYPUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O3S2/c1-18(2)31-12-14-32(15-13-31)26(34)22-16-21(10-11-23(22)35-5)36-24-17-28-27(37-24)29-25(33)19-6-8-20(9-7-19)30(3)4/h6-11,16-18H,12-15H2,1-5H3,(H,28,29,33).

What are the key properties of 4-(dimethylamino)-N-[5-[4-methoxy-3-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide?

4-(dimethylamino)-N-[5-[4-methoxy-3-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide has a molecular weight of 539.73 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylamino)-N-[5-[4-methoxy-3-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 10165758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).