N-[(1R)-2-aminocyclopentyl]-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

C27H25N5O3S — CID 129233597

About N-[(1R)-2-aminocyclopentyl]-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

N-[(1R)-2-aminocyclopentyl]-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 129233597) has the molecular formula C27H25N5O3S and a molecular weight of 499.60 g/mol. Its IUPAC name is N-[(1R)-2-aminocyclopentyl]-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: N-[(1R)-2-aminocyclopentyl]-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: 129233597
• Molecular Formula: C27H25N5O3S
• Molecular Weight: 499.60 g/mol
• Exact Mass: 499.17
• IUPAC Name: N-[(1R)-2-aminocyclopentyl]-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)Nc2c(C(=O)N[C@@H]3CCCC3N)sc3nccc1c23
• InChI: InChI=1S/C27H25N5O3S/c1-15-14-17(35-16-6-3-2-4-7-16)10-11-20(15)32-21-12-13-29-26-22(21)23(31-27(32)34)24(36-26)25(33)30-19-9-5-8-18(19)28/h2-4,6-7,10-14,18-19H,5,8-9,28H2,1H3,(H,30,33)(H,31,34)/t18?,19-/m1/s1
• InChIKey: MYMWOOGETWIZGF-MUMRKEEXSA-N
• XLogP: 5.69
• TPSA: 109.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.60
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-aminocyclopentyl]-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 N-[(1R)-2-aminocyclopentyl]-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 129233597) is N-[(1R)-2-aminocyclopentyl]-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 N-[(1R)-2-aminocyclopentyl]-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 N-[(1R)-2-aminocyclopentyl]-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)Nc2c(C(=O)N[C@@H]3CCCC3N)sc3nccc1c23.

What is the InChIKey of N-[(1R)-2-aminocyclopentyl]-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 MYMWOOGETWIZGF-MUMRKEEXSA-N. The full InChI is InChI=1S/C27H25N5O3S/c1-15-14-17(35-16-6-3-2-4-7-16)10-11-20(15)32-21-12-13-29-26-22(21)23(31-27(32)34)24(36-26)25(33)30-19-9-5-8-18(19)28/h2-4,6-7,10-14,18-19H,5,8-9,28H2,1H3,(H,30,33)(H,31,34)/t18?,19-/m1/s1.

What are the key properties of N-[(1R)-2-aminocyclopentyl]-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?

N-[(1R)-2-aminocyclopentyl]-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 499.60 g/mol, XLogP of 5.69, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-2-aminocyclopentyl]-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 129233597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).