1-[3-(tert-butylsulfamoyl)-4-[2-[4-[[hydroxy(propan-2-yloxy)methyl]amino]cyclohexyl]-1,3-thiazol-5-yl]phenyl]-3-(pyridin-3-ylmethyl)urea

C30H42N6O5S2 — CID 155429207

About 1-[3-(tert-butylsulfamoyl)-4-[2-[4-[[hydroxy(propan-2-yloxy)methyl]amino]cyclohexyl]-1,3-thiazol-5-yl]phenyl]-3-(pyridin-3-ylmethyl)urea

1-[3-(tert-butylsulfamoyl)-4-[2-[4-[[hydroxy(propan-2-yloxy)methyl]amino]cyclohexyl]-1,3-thiazol-5-yl]phenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 155429207) has the molecular formula C30H42N6O5S2 and a molecular weight of 630.84 g/mol. Its IUPAC name is 1-[3-(tert-butylsulfamoyl)-4-[2-[4-[[hydroxy(propan-2-yloxy)methyl]amino]cyclohexyl]-1,3-thiazol-5-yl]phenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

• Compound Name: 1-[3-(tert-butylsulfamoyl)-4-[2-[4-[[hydroxy(propan-2-yloxy)methyl]amino]cyclohexyl]-1,3-thiazol-5-yl]phenyl]-3-(pyridin-3-ylmethyl)urea
• PubChem CID: 155429207
• Molecular Formula: C30H42N6O5S2
• Molecular Weight: 630.84 g/mol
• Exact Mass: 630.27
• IUPAC Name: 1-[3-(tert-butylsulfamoyl)-4-[2-[4-[[hydroxy(propan-2-yloxy)methyl]amino]cyclohexyl]-1,3-thiazol-5-yl]phenyl]-3-(pyridin-3-ylmethyl)urea
• SMILES: CC(C)OC(O)NC1CCC(c2ncc(-c3ccc(NC(=O)NCc4cccnc4)cc3S(=O)(=O)NC(C)(C)C)s2)CC1
• InChI: InChI=1S/C30H42N6O5S2/c1-19(2)41-29(38)35-22-10-8-21(9-11-22)27-32-18-25(42-27)24-13-12-23(15-26(24)43(39,40)36-30(3,4)5)34-28(37)33-17-20-7-6-14-31-16-20/h6-7,12-16,18-19,21-22,29,35-36,38H,8-11,17H2,1-5H3,(H2,33,34,37)
• InChIKey: KHRSZRKPYHRQRT-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 154.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.84
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(tert-butylsulfamoyl)-4-[2-[4-[[hydroxy(propan-2-yloxy)methyl]amino]cyclohexyl]-1,3-thiazol-5-yl]phenyl]-3-(pyridin-3-ylmethyl)urea?

The IUPAC name of 1-[3-(tert-butylsulfamoyl)-4-[2-[4-[[hydroxy(propan-2-yloxy)methyl]amino]cyclohexyl]-1,3-thiazol-5-yl]phenyl]-3-(pyridin-3-ylmethyl)urea (CID 155429207) is 1-[3-(tert-butylsulfamoyl)-4-[2-[4-[[hydroxy(propan-2-yloxy)methyl]amino]cyclohexyl]-1,3-thiazol-5-yl]phenyl]-3-(pyridin-3-ylmethyl)urea.

What is the SMILES notation for 1-[3-(tert-butylsulfamoyl)-4-[2-[4-[[hydroxy(propan-2-yloxy)methyl]amino]cyclohexyl]-1,3-thiazol-5-yl]phenyl]-3-(pyridin-3-ylmethyl)urea?

The canonical SMILES for 1-[3-(tert-butylsulfamoyl)-4-[2-[4-[[hydroxy(propan-2-yloxy)methyl]amino]cyclohexyl]-1,3-thiazol-5-yl]phenyl]-3-(pyridin-3-ylmethyl)urea is CC(C)OC(O)NC1CCC(c2ncc(-c3ccc(NC(=O)NCc4cccnc4)cc3S(=O)(=O)NC(C)(C)C)s2)CC1.

What is the InChIKey of 1-[3-(tert-butylsulfamoyl)-4-[2-[4-[[hydroxy(propan-2-yloxy)methyl]amino]cyclohexyl]-1,3-thiazol-5-yl]phenyl]-3-(pyridin-3-ylmethyl)urea?

The InChIKey is KHRSZRKPYHRQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N6O5S2/c1-19(2)41-29(38)35-22-10-8-21(9-11-22)27-32-18-25(42-27)24-13-12-23(15-26(24)43(39,40)36-30(3,4)5)34-28(37)33-17-20-7-6-14-31-16-20/h6-7,12-16,18-19,21-22,29,35-36,38H,8-11,17H2,1-5H3,(H2,33,34,37).

What are the key properties of 1-[3-(tert-butylsulfamoyl)-4-[2-[4-[[hydroxy(propan-2-yloxy)methyl]amino]cyclohexyl]-1,3-thiazol-5-yl]phenyl]-3-(pyridin-3-ylmethyl)urea?

1-[3-(tert-butylsulfamoyl)-4-[2-[4-[[hydroxy(propan-2-yloxy)methyl]amino]cyclohexyl]-1,3-thiazol-5-yl]phenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 630.84 g/mol, XLogP of 4.92, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(tert-butylsulfamoyl)-4-[2-[4-[[hydroxy(propan-2-yloxy)methyl]amino]cyclohexyl]-1,3-thiazol-5-yl]phenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 155429207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).