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

C24H29N5O7S2 — CID 172757860

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

[3-(tert-butylsulfamoyl)-4-[2-[3-methoxy-5-(propan-2-yloxycarbonylamino)-2-pyridinyl]-1,3-thiazol-5-yl]phenyl]carbamic acid (PubChem CID 172757860) has the molecular formula C24H29N5O7S2 and a molecular weight of 563.66 g/mol. Its IUPAC name is [3-(tert-butylsulfamoyl)-4-[2-[3-methoxy-5-(propan-2-yloxycarbonylamino)-2-pyridinyl]-1,3-thiazol-5-yl]phenyl]carbamic acid.

Molecular Properties

• Compound Name: [3-(tert-butylsulfamoyl)-4-[2-[3-methoxy-5-(propan-2-yloxycarbonylamino)-2-pyridinyl]-1,3-thiazol-5-yl]phenyl]carbamic acid
• PubChem CID: 172757860
• Molecular Formula: C24H29N5O7S2
• Molecular Weight: 563.66 g/mol
• Exact Mass: 563.15
• IUPAC Name: [3-(tert-butylsulfamoyl)-4-[2-[3-methoxy-5-(propan-2-yloxycarbonylamino)-2-pyridinyl]-1,3-thiazol-5-yl]phenyl]carbamic acid
• SMILES: COc1cc(NC(=O)OC(C)C)cnc1-c1ncc(-c2ccc(NC(=O)O)cc2S(=O)(=O)NC(C)(C)C)s1
• InChI: InChI=1S/C24H29N5O7S2/c1-13(2)36-23(32)28-15-9-17(35-6)20(25-11-15)21-26-12-18(37-21)16-8-7-14(27-22(30)31)10-19(16)38(33,34)29-24(3,4)5/h7-13,27,29H,1-6H3,(H,28,32)(H,30,31)
• InChIKey: LGULJOCYVVOMME-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 168.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.66
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [3-(tert-butylsulfamoyl)-4-[2-[3-methoxy-5-(propan-2-yloxycarbonylamino)-2-pyridinyl]-1,3-thiazol-5-yl]phenyl]carbamic acid (CID 172757860) is [3-(tert-butylsulfamoyl)-4-[2-[3-methoxy-5-(propan-2-yloxycarbonylamino)-2-pyridinyl]-1,3-thiazol-5-yl]phenyl]carbamic acid.

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

The canonical SMILES for [3-(tert-butylsulfamoyl)-4-[2-[3-methoxy-5-(propan-2-yloxycarbonylamino)-2-pyridinyl]-1,3-thiazol-5-yl]phenyl]carbamic acid is COc1cc(NC(=O)OC(C)C)cnc1-c1ncc(-c2ccc(NC(=O)O)cc2S(=O)(=O)NC(C)(C)C)s1.

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

The InChIKey is LGULJOCYVVOMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O7S2/c1-13(2)36-23(32)28-15-9-17(35-6)20(25-11-15)21-26-12-18(37-21)16-8-7-14(27-22(30)31)10-19(16)38(33,34)29-24(3,4)5/h7-13,27,29H,1-6H3,(H,28,32)(H,30,31).

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

[3-(tert-butylsulfamoyl)-4-[2-[3-methoxy-5-(propan-2-yloxycarbonylamino)-2-pyridinyl]-1,3-thiazol-5-yl]phenyl]carbamic acid has a molecular weight of 563.66 g/mol, XLogP of 5.00, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(tert-butylsulfamoyl)-4-[2-[3-methoxy-5-(propan-2-yloxycarbonylamino)-2-pyridinyl]-1,3-thiazol-5-yl]phenyl]carbamic acid is sourced from PubChem (CID 172757860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).