4-[4-[[1-(1,3-benzothiazol-5-yl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide

C27H25N7O3S — CID 69295346

About 4-[4-[[1-(1,3-benzothiazol-5-yl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide

4-[4-[[1-(1,3-benzothiazol-5-yl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide (PubChem CID 69295346) has the molecular formula C27H25N7O3S and a molecular weight of 527.61 g/mol. Its IUPAC name is 4-[4-[[1-(1,3-benzothiazol-5-yl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[[1-(1,3-benzothiazol-5-yl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
• PubChem CID: 69295346
• Molecular Formula: C27H25N7O3S
• Molecular Weight: 527.61 g/mol
• Exact Mass: 527.17
• IUPAC Name: 4-[4-[[1-(1,3-benzothiazol-5-yl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
• SMILES: CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)C)nn3-c3ccc4scnc4c3)cc2)ccn1
• InChI: InChI=1S/C27H25N7O3S/c1-16(2)21-14-25(34(33-21)18-6-9-24-22(12-18)30-15-38-24)32-27(36)31-17-4-7-19(8-5-17)37-20-10-11-29-23(13-20)26(35)28-3/h4-16H,1-3H3,(H,28,35)(H2,31,32,36)
• InChIKey: FOGACISEUJFZHT-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 123.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.61
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[1-(1,3-benzothiazol-5-yl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide?

The IUPAC name of 4-[4-[[1-(1,3-benzothiazol-5-yl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide (CID 69295346) is 4-[4-[[1-(1,3-benzothiazol-5-yl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide.

What is the SMILES notation for 4-[4-[[1-(1,3-benzothiazol-5-yl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide?

The canonical SMILES for 4-[4-[[1-(1,3-benzothiazol-5-yl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)C)nn3-c3ccc4scnc4c3)cc2)ccn1.

What is the InChIKey of 4-[4-[[1-(1,3-benzothiazol-5-yl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide?

The InChIKey is FOGACISEUJFZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O3S/c1-16(2)21-14-25(34(33-21)18-6-9-24-22(12-18)30-15-38-24)32-27(36)31-17-4-7-19(8-5-17)37-20-10-11-29-23(13-20)26(35)28-3/h4-16H,1-3H3,(H,28,35)(H2,31,32,36).

What are the key properties of 4-[4-[[1-(1,3-benzothiazol-5-yl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide?

4-[4-[[1-(1,3-benzothiazol-5-yl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide has a molecular weight of 527.61 g/mol, XLogP of 5.80, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[1-(1,3-benzothiazol-5-yl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 69295346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).