3-[4-[4-(2-nitrosoethyl)piperazine-1-carbonyl]phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide

C26H29N5O5S — CID 143092357

About 3-[4-[4-(2-nitrosoethyl)piperazine-1-carbonyl]phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide

3-[4-[4-(2-nitrosoethyl)piperazine-1-carbonyl]phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide (PubChem CID 143092357) has the molecular formula C26H29N5O5S and a molecular weight of 523.62 g/mol. Its IUPAC name is 3-[4-[4-(2-nitrosoethyl)piperazine-1-carbonyl]phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 3-[4-[4-(2-nitrosoethyl)piperazine-1-carbonyl]phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide
• PubChem CID: 143092357
• Molecular Formula: C26H29N5O5S
• Molecular Weight: 523.62 g/mol
• Exact Mass: 523.19
• IUPAC Name: 3-[4-[4-(2-nitrosoethyl)piperazine-1-carbonyl]phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide
• SMILES: CC(C)Oc1cc(Oc2ccc(C(=O)N3CCN(CCN=O)CC3)cc2)cc(C(=O)Nc2nccs2)c1
• InChI: InChI=1S/C26H29N5O5S/c1-18(2)35-22-15-20(24(32)29-26-27-8-14-37-26)16-23(17-22)36-21-5-3-19(4-6-21)25(33)31-12-10-30(11-13-31)9-7-28-34/h3-6,8,14-18H,7,9-13H2,1-2H3,(H,27,29,32)
• InChIKey: KVKZWGMCWSOTLC-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 113.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.62
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[4-[4-(2-nitrosoethyl)piperazine-1-carbonyl]phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide (CID 143092357) is 3-[4-[4-(2-nitrosoethyl)piperazine-1-carbonyl]phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide.

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

The canonical SMILES for 3-[4-[4-(2-nitrosoethyl)piperazine-1-carbonyl]phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide is CC(C)Oc1cc(Oc2ccc(C(=O)N3CCN(CCN=O)CC3)cc2)cc(C(=O)Nc2nccs2)c1.

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

The InChIKey is KVKZWGMCWSOTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O5S/c1-18(2)35-22-15-20(24(32)29-26-27-8-14-37-26)16-23(17-22)36-21-5-3-19(4-6-21)25(33)31-12-10-30(11-13-31)9-7-28-34/h3-6,8,14-18H,7,9-13H2,1-2H3,(H,27,29,32).

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

3-[4-[4-(2-nitrosoethyl)piperazine-1-carbonyl]phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide has a molecular weight of 523.62 g/mol, XLogP of 4.50, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-(2-nitrosoethyl)piperazine-1-carbonyl]phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 143092357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).