N-[(4-methoxyphenyl)methyl]-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazole-2-carboxamide

C35H35N3O5S — CID 118011500

About N-[(4-methoxyphenyl)methyl]-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazole-2-carboxamide

N-[(4-methoxyphenyl)methyl]-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazole-2-carboxamide (PubChem CID 118011500) has the molecular formula C35H35N3O5S and a molecular weight of 609.75 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(4-methoxyphenyl)methyl]-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazole-2-carboxamide
• PubChem CID: 118011500
• Molecular Formula: C35H35N3O5S
• Molecular Weight: 609.75 g/mol
• Exact Mass: 609.23
• IUPAC Name: N-[(4-methoxyphenyl)methyl]-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazole-2-carboxamide
• SMILES: COc1ccc(CNC(=O)c2nc3cc(C)c([C@H](OC(C)(C)C)C(C)=O)c(-c4ccc5c6c(ccnc46)CCO5)c3s2)cc1
• InChI: InChI=1S/C35H35N3O5S/c1-19-17-25-32(44-34(38-25)33(40)37-18-21-7-9-23(41-6)10-8-21)29(27(19)31(20(2)39)43-35(3,4)5)24-11-12-26-28-22(14-16-42-26)13-15-36-30(24)28/h7-13,15,17,31H,14,16,18H2,1-6H3,(H,37,40)/t31-/m1/s1
• InChIKey: JXFRYCPRFQXNBX-WJOKGBTCSA-N
• XLogP: 7.14
• TPSA: 99.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.75
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazole-2-carboxamide?

The IUPAC name of N-[(4-methoxyphenyl)methyl]-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazole-2-carboxamide (CID 118011500) is N-[(4-methoxyphenyl)methyl]-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazole-2-carboxamide.

What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazole-2-carboxamide?

The canonical SMILES for N-[(4-methoxyphenyl)methyl]-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazole-2-carboxamide is COc1ccc(CNC(=O)c2nc3cc(C)c([C@H](OC(C)(C)C)C(C)=O)c(-c4ccc5c6c(ccnc46)CCO5)c3s2)cc1.

What is the InChIKey of N-[(4-methoxyphenyl)methyl]-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazole-2-carboxamide?

The InChIKey is JXFRYCPRFQXNBX-WJOKGBTCSA-N. The full InChI is InChI=1S/C35H35N3O5S/c1-19-17-25-32(44-34(38-25)33(40)37-18-21-7-9-23(41-6)10-8-21)29(27(19)31(20(2)39)43-35(3,4)5)24-11-12-26-28-22(14-16-42-26)13-15-36-30(24)28/h7-13,15,17,31H,14,16,18H2,1-6H3,(H,37,40)/t31-/m1/s1.

What are the key properties of N-[(4-methoxyphenyl)methyl]-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazole-2-carboxamide?

N-[(4-methoxyphenyl)methyl]-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazole-2-carboxamide has a molecular weight of 609.75 g/mol, XLogP of 7.14, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-methoxyphenyl)methyl]-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 118011500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).