[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]-(pyridin-2-ylmethyl)carbamic acid

C30H39N5O6S2 — CID 154976441

About [3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]-(pyridin-2-ylmethyl)carbamic acid

[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]-(pyridin-2-ylmethyl)carbamic acid (PubChem CID 154976441) has the molecular formula C30H39N5O6S2 and a molecular weight of 629.81 g/mol. Its IUPAC name is [3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]-(pyridin-2-ylmethyl)carbamic acid.

Molecular Properties

• Compound Name: [3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]-(pyridin-2-ylmethyl)carbamic acid
• PubChem CID: 154976441
• Molecular Formula: C30H39N5O6S2
• Molecular Weight: 629.81 g/mol
• Exact Mass: 629.23
• IUPAC Name: [3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]-(pyridin-2-ylmethyl)carbamic acid
• SMILES: CC(C)OC(=O)NC1CCC(c2ncc(-c3ccc(N(Cc4ccccn4)C(=O)O)cc3S(=O)(=O)NC(C)(C)C)s2)CC1
• InChI: InChI=1S/C30H39N5O6S2/c1-19(2)41-28(36)33-21-11-9-20(10-12-21)27-32-17-25(42-27)24-14-13-23(16-26(24)43(39,40)34-30(3,4)5)35(29(37)38)18-22-8-6-7-15-31-22/h6-8,13-17,19-21,34H,9-12,18H2,1-5H3,(H,33,36)(H,37,38)
• InChIKey: STJQSTOSXCCNAK-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 150.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.81
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]-(pyridin-2-ylmethyl)carbamic acid?

The IUPAC name of [3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]-(pyridin-2-ylmethyl)carbamic acid (CID 154976441) is [3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]-(pyridin-2-ylmethyl)carbamic acid.

What is the SMILES notation for [3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]-(pyridin-2-ylmethyl)carbamic acid?

The canonical SMILES for [3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]-(pyridin-2-ylmethyl)carbamic acid is CC(C)OC(=O)NC1CCC(c2ncc(-c3ccc(N(Cc4ccccn4)C(=O)O)cc3S(=O)(=O)NC(C)(C)C)s2)CC1.

What is the InChIKey of [3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]-(pyridin-2-ylmethyl)carbamic acid?

The InChIKey is STJQSTOSXCCNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O6S2/c1-19(2)41-28(36)33-21-11-9-20(10-12-21)27-32-17-25(42-27)24-14-13-23(16-26(24)43(39,40)34-30(3,4)5)35(29(37)38)18-22-8-6-7-15-31-22/h6-8,13-17,19-21,34H,9-12,18H2,1-5H3,(H,33,36)(H,37,38).

What are the key properties of [3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]-(pyridin-2-ylmethyl)carbamic acid?

[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]-(pyridin-2-ylmethyl)carbamic acid has a molecular weight of 629.81 g/mol, XLogP of 6.13, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]-(pyridin-2-ylmethyl)carbamic acid is sourced from PubChem (CID 154976441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).