1-[6-tert-butyl-4-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-2H-thiopyran-3-yl]-3-[3-fluoro-5-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea

C31H38FN5O4S — CID 143942921

About 1-[6-tert-butyl-4-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-2H-thiopyran-3-yl]-3-[3-fluoro-5-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea

1-[6-tert-butyl-4-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-2H-thiopyran-3-yl]-3-[3-fluoro-5-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea (PubChem CID 143942921) has the molecular formula C31H38FN5O4S and a molecular weight of 595.74 g/mol. Its IUPAC name is 1-[6-tert-butyl-4-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-2H-thiopyran-3-yl]-3-[3-fluoro-5-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea.

Molecular Properties

• Compound Name: 1-[6-tert-butyl-4-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-2H-thiopyran-3-yl]-3-[3-fluoro-5-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea
• PubChem CID: 143942921
• Molecular Formula: C31H38FN5O4S
• Molecular Weight: 595.74 g/mol
• Exact Mass: 595.26
• IUPAC Name: 1-[6-tert-butyl-4-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-2H-thiopyran-3-yl]-3-[3-fluoro-5-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea
• SMILES: COc1ccc(-c2cc(NC(=O)NC3=C(C(=O)N4CCN(C)C(=O)C4(C)C)C=C(C(C)(C)C)SC3)cc(F)c2C)cn1
• InChI: InChI=1S/C31H38FN5O4S/c1-18-21(19-9-10-26(41-8)33-16-19)13-20(14-23(18)32)34-29(40)35-24-17-42-25(30(2,3)4)15-22(24)27(38)37-12-11-36(7)28(39)31(37,5)6/h9-10,13-16H,11-12,17H2,1-8H3,(H2,34,35,40)
• InChIKey: IKSBBADPKSJDPC-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 103.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.74
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[6-tert-butyl-4-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-2H-thiopyran-3-yl]-3-[3-fluoro-5-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea?

The IUPAC name of 1-[6-tert-butyl-4-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-2H-thiopyran-3-yl]-3-[3-fluoro-5-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea (CID 143942921) is 1-[6-tert-butyl-4-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-2H-thiopyran-3-yl]-3-[3-fluoro-5-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea.

What is the SMILES notation for 1-[6-tert-butyl-4-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-2H-thiopyran-3-yl]-3-[3-fluoro-5-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea?

The canonical SMILES for 1-[6-tert-butyl-4-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-2H-thiopyran-3-yl]-3-[3-fluoro-5-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea is COc1ccc(-c2cc(NC(=O)NC3=C(C(=O)N4CCN(C)C(=O)C4(C)C)C=C(C(C)(C)C)SC3)cc(F)c2C)cn1.

What is the InChIKey of 1-[6-tert-butyl-4-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-2H-thiopyran-3-yl]-3-[3-fluoro-5-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea?

The InChIKey is IKSBBADPKSJDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FN5O4S/c1-18-21(19-9-10-26(41-8)33-16-19)13-20(14-23(18)32)34-29(40)35-24-17-42-25(30(2,3)4)15-22(24)27(38)37-12-11-36(7)28(39)31(37,5)6/h9-10,13-16H,11-12,17H2,1-8H3,(H2,34,35,40).

What are the key properties of 1-[6-tert-butyl-4-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-2H-thiopyran-3-yl]-3-[3-fluoro-5-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea?

1-[6-tert-butyl-4-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-2H-thiopyran-3-yl]-3-[3-fluoro-5-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea has a molecular weight of 595.74 g/mol, XLogP of 5.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-tert-butyl-4-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-2H-thiopyran-3-yl]-3-[3-fluoro-5-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea is sourced from PubChem (CID 143942921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).