3-[[4-[4-[2-(4-cyclopropylpiperazin-1-yl)ethoxy]phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide

C28H35N5O3S — CID 71472588

About 3-[[4-[4-[2-(4-cyclopropylpiperazin-1-yl)ethoxy]phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide

3-[[4-[4-[2-(4-cyclopropylpiperazin-1-yl)ethoxy]phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide (PubChem CID 71472588) has the molecular formula C28H35N5O3S and a molecular weight of 521.69 g/mol. Its IUPAC name is 3-[[4-[4-[2-(4-cyclopropylpiperazin-1-yl)ethoxy]phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide.

Molecular Properties

• Compound Name: 3-[[4-[4-[2-(4-cyclopropylpiperazin-1-yl)ethoxy]phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide
• PubChem CID: 71472588
• Molecular Formula: C28H35N5O3S
• Molecular Weight: 521.69 g/mol
• Exact Mass: 521.25
• IUPAC Name: 3-[[4-[4-[2-(4-cyclopropylpiperazin-1-yl)ethoxy]phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide
• SMILES: CC(C)Oc1ccc(C(N)=O)cc1Nc1nc(-c2ccc(OCCN3CCN(C4CC4)CC3)cc2)cs1
• InChI: InChI=1S/C28H35N5O3S/c1-19(2)36-26-10-5-21(27(29)34)17-24(26)30-28-31-25(18-37-28)20-3-8-23(9-4-20)35-16-15-32-11-13-33(14-12-32)22-6-7-22/h3-5,8-10,17-19,22H,6-7,11-16H2,1-2H3,(H2,29,34)(H,30,31)
• InChIKey: DGHFYVVYBGQZRW-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 92.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.69
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-[2-(4-cyclopropylpiperazin-1-yl)ethoxy]phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide?

The IUPAC name of 3-[[4-[4-[2-(4-cyclopropylpiperazin-1-yl)ethoxy]phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide (CID 71472588) is 3-[[4-[4-[2-(4-cyclopropylpiperazin-1-yl)ethoxy]phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide.

What is the SMILES notation for 3-[[4-[4-[2-(4-cyclopropylpiperazin-1-yl)ethoxy]phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide?

The canonical SMILES for 3-[[4-[4-[2-(4-cyclopropylpiperazin-1-yl)ethoxy]phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide is CC(C)Oc1ccc(C(N)=O)cc1Nc1nc(-c2ccc(OCCN3CCN(C4CC4)CC3)cc2)cs1.

What is the InChIKey of 3-[[4-[4-[2-(4-cyclopropylpiperazin-1-yl)ethoxy]phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide?

The InChIKey is DGHFYVVYBGQZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O3S/c1-19(2)36-26-10-5-21(27(29)34)17-24(26)30-28-31-25(18-37-28)20-3-8-23(9-4-20)35-16-15-32-11-13-33(14-12-32)22-6-7-22/h3-5,8-10,17-19,22H,6-7,11-16H2,1-2H3,(H2,29,34)(H,30,31).

What are the key properties of 3-[[4-[4-[2-(4-cyclopropylpiperazin-1-yl)ethoxy]phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide?

3-[[4-[4-[2-(4-cyclopropylpiperazin-1-yl)ethoxy]phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide has a molecular weight of 521.69 g/mol, XLogP of 4.60, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[4-[2-(4-cyclopropylpiperazin-1-yl)ethoxy]phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 71472588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).