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

C30H31N5O4S — CID 130475280

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

7-[2-methyl-4-(2-propan-2-yloxyphenoxy)phenyl]-6-oxo-N-piperidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 130475280) has the molecular formula C30H31N5O4S and a molecular weight of 557.68 g/mol. Its IUPAC name is 7-[2-methyl-4-(2-propan-2-yloxyphenoxy)phenyl]-6-oxo-N-piperidin-3-yl-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: 7-[2-methyl-4-(2-propan-2-yloxyphenoxy)phenyl]-6-oxo-N-piperidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 130475280
• Molecular Formula: C30H31N5O4S
• Molecular Weight: 557.68 g/mol
• Exact Mass: 557.21
• IUPAC Name: 7-[2-methyl-4-(2-propan-2-yloxyphenoxy)phenyl]-6-oxo-N-piperidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• SMILES: Cc1cc(Oc2ccccc2OC(C)C)ccc1N1C(=O)Nc2c(C(=O)NC3CCCNC3)sc3nccc1c23
• InChI: InChI=1S/C30H31N5O4S/c1-17(2)38-23-8-4-5-9-24(23)39-20-10-11-21(18(3)15-20)35-22-12-14-32-29-25(22)26(34-30(35)37)27(40-29)28(36)33-19-7-6-13-31-16-19/h4-5,8-12,14-15,17,19,31H,6-7,13,16H2,1-3H3,(H,33,36)(H,34,37)
• InChIKey: GOQFXEMZTHGXMR-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 104.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.68
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[2-methyl-4-(2-propan-2-yloxyphenoxy)phenyl]-6-oxo-N-piperidin-3-yl-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 7-[2-methyl-4-(2-propan-2-yloxyphenoxy)phenyl]-6-oxo-N-piperidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 130475280) is 7-[2-methyl-4-(2-propan-2-yloxyphenoxy)phenyl]-6-oxo-N-piperidin-3-yl-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 7-[2-methyl-4-(2-propan-2-yloxyphenoxy)phenyl]-6-oxo-N-piperidin-3-yl-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 7-[2-methyl-4-(2-propan-2-yloxyphenoxy)phenyl]-6-oxo-N-piperidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is Cc1cc(Oc2ccccc2OC(C)C)ccc1N1C(=O)Nc2c(C(=O)NC3CCCNC3)sc3nccc1c23.

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

The InChIKey is GOQFXEMZTHGXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O4S/c1-17(2)38-23-8-4-5-9-24(23)39-20-10-11-21(18(3)15-20)35-22-12-14-32-29-25(22)26(34-30(35)37)27(40-29)28(36)33-19-7-6-13-31-16-19/h4-5,8-12,14-15,17,19,31H,6-7,13,16H2,1-3H3,(H,33,36)(H,34,37).

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

7-[2-methyl-4-(2-propan-2-yloxyphenoxy)phenyl]-6-oxo-N-piperidin-3-yl-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 557.68 g/mol, XLogP of 6.35, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-methyl-4-(2-propan-2-yloxyphenoxy)phenyl]-6-oxo-N-piperidin-3-yl-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 130475280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).