3-[4-[cyclopropylmethyl(2-methylpropanoyl)amino]phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide

C27H31N3O4S — CID 88935390

About 3-[4-[cyclopropylmethyl(2-methylpropanoyl)amino]phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide

3-[4-[cyclopropylmethyl(2-methylpropanoyl)amino]phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide (PubChem CID 88935390) has the molecular formula C27H31N3O4S and a molecular weight of 493.63 g/mol. Its IUPAC name is 3-[4-[cyclopropylmethyl(2-methylpropanoyl)amino]phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 3-[4-[cyclopropylmethyl(2-methylpropanoyl)amino]phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide
• PubChem CID: 88935390
• Molecular Formula: C27H31N3O4S
• Molecular Weight: 493.63 g/mol
• Exact Mass: 493.20
• IUPAC Name: 3-[4-[cyclopropylmethyl(2-methylpropanoyl)amino]phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide
• SMILES: CC(C)Oc1cc(Oc2ccc(N(CC3CC3)C(=O)C(C)C)cc2)cc(C(=O)Nc2nccs2)c1
• InChI: InChI=1S/C27H31N3O4S/c1-17(2)26(32)30(16-19-5-6-19)21-7-9-22(10-8-21)34-24-14-20(13-23(15-24)33-18(3)4)25(31)29-27-28-11-12-35-27/h7-15,17-19H,5-6,16H2,1-4H3,(H,28,29,31)
• InChIKey: YNAQMABMSZVJKV-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.63
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[4-[cyclopropylmethyl(2-methylpropanoyl)amino]phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide?

The IUPAC name of 3-[4-[cyclopropylmethyl(2-methylpropanoyl)amino]phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide (CID 88935390) is 3-[4-[cyclopropylmethyl(2-methylpropanoyl)amino]phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide.

What is the SMILES notation for 3-[4-[cyclopropylmethyl(2-methylpropanoyl)amino]phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide?

The canonical SMILES for 3-[4-[cyclopropylmethyl(2-methylpropanoyl)amino]phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide is CC(C)Oc1cc(Oc2ccc(N(CC3CC3)C(=O)C(C)C)cc2)cc(C(=O)Nc2nccs2)c1.

What is the InChIKey of 3-[4-[cyclopropylmethyl(2-methylpropanoyl)amino]phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide?

The InChIKey is YNAQMABMSZVJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4S/c1-17(2)26(32)30(16-19-5-6-19)21-7-9-22(10-8-21)34-24-14-20(13-23(15-24)33-18(3)4)25(31)29-27-28-11-12-35-27/h7-15,17-19H,5-6,16H2,1-4H3,(H,28,29,31).

What are the key properties of 3-[4-[cyclopropylmethyl(2-methylpropanoyl)amino]phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide?

3-[4-[cyclopropylmethyl(2-methylpropanoyl)amino]phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide has a molecular weight of 493.63 g/mol, XLogP of 6.37, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[cyclopropylmethyl(2-methylpropanoyl)amino]phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 88935390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).