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

C27H32N4O4S — CID 88935414

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

3-[4-[cyclopropylmethyl-[2-(dimethylamino)acetyl]amino]phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide (PubChem CID 88935414) has the molecular formula C27H32N4O4S and a molecular weight of 508.64 g/mol. Its IUPAC name is 3-[4-[cyclopropylmethyl-[2-(dimethylamino)acetyl]amino]phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 3-[4-[cyclopropylmethyl-[2-(dimethylamino)acetyl]amino]phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide
• PubChem CID: 88935414
• Molecular Formula: C27H32N4O4S
• Molecular Weight: 508.64 g/mol
• Exact Mass: 508.21
• IUPAC Name: 3-[4-[cyclopropylmethyl-[2-(dimethylamino)acetyl]amino]phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide
• SMILES: CC(C)Oc1cc(Oc2ccc(N(CC3CC3)C(=O)CN(C)C)cc2)cc(C(=O)Nc2nccs2)c1
• InChI: InChI=1S/C27H32N4O4S/c1-18(2)34-23-13-20(26(33)29-27-28-11-12-36-27)14-24(15-23)35-22-9-7-21(8-10-22)31(16-19-5-6-19)25(32)17-30(3)4/h7-15,18-19H,5-6,16-17H2,1-4H3,(H,28,29,33)
• InChIKey: KQWPKKJNXKWWSY-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 84.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.64
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[4-[cyclopropylmethyl-[2-(dimethylamino)acetyl]amino]phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide (CID 88935414) is 3-[4-[cyclopropylmethyl-[2-(dimethylamino)acetyl]amino]phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide.

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

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

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

The InChIKey is KQWPKKJNXKWWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O4S/c1-18(2)34-23-13-20(26(33)29-27-28-11-12-36-27)14-24(15-23)35-22-9-7-21(8-10-22)31(16-19-5-6-19)25(32)17-30(3)4/h7-15,18-19H,5-6,16-17H2,1-4H3,(H,28,29,33).

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

3-[4-[cyclopropylmethyl-[2-(dimethylamino)acetyl]amino]phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide has a molecular weight of 508.64 g/mol, XLogP of 5.28, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[cyclopropylmethyl-[2-(dimethylamino)acetyl]amino]phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 88935414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).