N-[(1S,3R)-3-(ethylamino)cyclopentyl]-7-(2-methyl-4-propan-2-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C26H31N5O3S — CID 139479510

About N-[(1S,3R)-3-(ethylamino)cyclopentyl]-7-(2-methyl-4-propan-2-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

N-[(1S,3R)-3-(ethylamino)cyclopentyl]-7-(2-methyl-4-propan-2-yloxyphenyl)-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 139479510) has the molecular formula C26H31N5O3S and a molecular weight of 493.63 g/mol. Its IUPAC name is N-[(1S,3R)-3-(ethylamino)cyclopentyl]-7-(2-methyl-4-propan-2-yloxyphenyl)-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-[(1S,3R)-3-(ethylamino)cyclopentyl]-7-(2-methyl-4-propan-2-yloxyphenyl)-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: 139479510
• Molecular Formula: C26H31N5O3S
• Molecular Weight: 493.63 g/mol
• Exact Mass: 493.21
• IUPAC Name: N-[(1S,3R)-3-(ethylamino)cyclopentyl]-7-(2-methyl-4-propan-2-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• SMILES: CCN[C@@H]1CC[C@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(OC(C)C)cc2C)C1
• InChI: InChI=1S/C26H31N5O3S/c1-5-27-16-6-7-17(13-16)29-24(32)23-22-21-20(10-11-28-25(21)35-23)31(26(33)30-22)19-9-8-18(12-15(19)4)34-14(2)3/h8-12,14,16-17,27H,5-7,13H2,1-4H3,(H,29,32)(H,30,33)/t16-,17+/m1/s1
• InChIKey: XMDDXGAVOWPWLC-SJORKVTESA-N
• XLogP: 5.34
• TPSA: 95.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.63
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R)-3-(ethylamino)cyclopentyl]-7-(2-methyl-4-propan-2-yloxyphenyl)-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-[(1S,3R)-3-(ethylamino)cyclopentyl]-7-(2-methyl-4-propan-2-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 139479510) is N-[(1S,3R)-3-(ethylamino)cyclopentyl]-7-(2-methyl-4-propan-2-yloxyphenyl)-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-[(1S,3R)-3-(ethylamino)cyclopentyl]-7-(2-methyl-4-propan-2-yloxyphenyl)-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-[(1S,3R)-3-(ethylamino)cyclopentyl]-7-(2-methyl-4-propan-2-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is CCN[C@@H]1CC[C@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(OC(C)C)cc2C)C1.

What is the InChIKey of N-[(1S,3R)-3-(ethylamino)cyclopentyl]-7-(2-methyl-4-propan-2-yloxyphenyl)-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 XMDDXGAVOWPWLC-SJORKVTESA-N. The full InChI is InChI=1S/C26H31N5O3S/c1-5-27-16-6-7-17(13-16)29-24(32)23-22-21-20(10-11-28-25(21)35-23)31(26(33)30-22)19-9-8-18(12-15(19)4)34-14(2)3/h8-12,14,16-17,27H,5-7,13H2,1-4H3,(H,29,32)(H,30,33)/t16-,17+/m1/s1.

What are the key properties of N-[(1S,3R)-3-(ethylamino)cyclopentyl]-7-(2-methyl-4-propan-2-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

N-[(1S,3R)-3-(ethylamino)cyclopentyl]-7-(2-methyl-4-propan-2-yloxyphenyl)-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 493.63 g/mol, XLogP of 5.34, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,3R)-3-(ethylamino)cyclopentyl]-7-(2-methyl-4-propan-2-yloxyphenyl)-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 139479510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).