5-[1-(cyclopropanecarbonyl)piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C31H29N5O4S — CID 150536240

About 5-[1-(cyclopropanecarbonyl)piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

5-[1-(cyclopropanecarbonyl)piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 150536240) has the molecular formula C31H29N5O4S and a molecular weight of 567.67 g/mol. Its IUPAC name is 5-[1-(cyclopropanecarbonyl)piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

• Compound Name: 5-[1-(cyclopropanecarbonyl)piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 150536240
• Molecular Formula: C31H29N5O4S
• Molecular Weight: 567.67 g/mol
• Exact Mass: 567.19
• IUPAC Name: 5-[1-(cyclopropanecarbonyl)piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• SMILES: Cc1cc(Oc2ccccc2)ccc1N1C(=O)N(C2CCCN(C(=O)C3CC3)C2)c2c(C(N)=O)sc3nccc1c23
• InChI: InChI=1S/C31H29N5O4S/c1-18-16-22(40-21-7-3-2-4-8-21)11-12-23(18)36-24-13-14-33-29-25(24)26(27(41-29)28(32)37)35(31(36)39)20-6-5-15-34(17-20)30(38)19-9-10-19/h2-4,7-8,11-14,16,19-20H,5-6,9-10,15,17H2,1H3,(H2,32,37)
• InChIKey: IEXBTVCDWLOEQM-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 109.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.67
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[1-(cyclopropanecarbonyl)piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The IUPAC name of 5-[1-(cyclopropanecarbonyl)piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 150536240) is 5-[1-(cyclopropanecarbonyl)piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

What is the SMILES notation for 5-[1-(cyclopropanecarbonyl)piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The canonical SMILES for 5-[1-(cyclopropanecarbonyl)piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is Cc1cc(Oc2ccccc2)ccc1N1C(=O)N(C2CCCN(C(=O)C3CC3)C2)c2c(C(N)=O)sc3nccc1c23.

What is the InChIKey of 5-[1-(cyclopropanecarbonyl)piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The InChIKey is IEXBTVCDWLOEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O4S/c1-18-16-22(40-21-7-3-2-4-8-21)11-12-23(18)36-24-13-14-33-29-25(24)26(27(41-29)28(32)37)35(31(36)39)20-6-5-15-34(17-20)30(38)19-9-10-19/h2-4,7-8,11-14,16,19-20H,5-6,9-10,15,17H2,1H3,(H2,32,37).

What are the key properties of 5-[1-(cyclopropanecarbonyl)piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

5-[1-(cyclopropanecarbonyl)piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 567.67 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(cyclopropanecarbonyl)piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 150536240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).