3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(1-hydroxypropan-2-yloxy)benzamide

C27H32Cl2N4O3S2 — CID 87274095

About 3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(1-hydroxypropan-2-yloxy)benzamide

3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(1-hydroxypropan-2-yloxy)benzamide (PubChem CID 87274095) has the molecular formula C27H32Cl2N4O3S2 and a molecular weight of 595.62 g/mol. Its IUPAC name is 3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(1-hydroxypropan-2-yloxy)benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(1-hydroxypropan-2-yloxy)benzamide
• PubChem CID: 87274095
• Molecular Formula: C27H32Cl2N4O3S2
• Molecular Weight: 595.62 g/mol
• Exact Mass: 594.13
• IUPAC Name: 3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(1-hydroxypropan-2-yloxy)benzamide
• SMILES: CC(CO)Oc1ccc(C(=O)Nc2nc(-c3cc(Cl)cs3)c(N3CCN(C4CCCCC4)CC3)s2)cc1Cl
• InChI: InChI=1S/C27H32Cl2N4O3S2/c1-17(15-34)36-22-8-7-18(13-21(22)29)25(35)31-27-30-24(23-14-19(28)16-37-23)26(38-27)33-11-9-32(10-12-33)20-5-3-2-4-6-20/h7-8,13-14,16-17,20,34H,2-6,9-12,15H2,1H3,(H,30,31,35)
• InChIKey: QKDROIZAKHOADC-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 77.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.62
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(1-hydroxypropan-2-yloxy)benzamide?

The IUPAC name of 3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(1-hydroxypropan-2-yloxy)benzamide (CID 87274095) is 3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(1-hydroxypropan-2-yloxy)benzamide.

What is the SMILES notation for 3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(1-hydroxypropan-2-yloxy)benzamide?

The canonical SMILES for 3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(1-hydroxypropan-2-yloxy)benzamide is CC(CO)Oc1ccc(C(=O)Nc2nc(-c3cc(Cl)cs3)c(N3CCN(C4CCCCC4)CC3)s2)cc1Cl.

What is the InChIKey of 3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(1-hydroxypropan-2-yloxy)benzamide?

The InChIKey is QKDROIZAKHOADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32Cl2N4O3S2/c1-17(15-34)36-22-8-7-18(13-21(22)29)25(35)31-27-30-24(23-14-19(28)16-37-23)26(38-27)33-11-9-32(10-12-33)20-5-3-2-4-6-20/h7-8,13-14,16-17,20,34H,2-6,9-12,15H2,1H3,(H,30,31,35).

What are the key properties of 3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(1-hydroxypropan-2-yloxy)benzamide?

3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(1-hydroxypropan-2-yloxy)benzamide has a molecular weight of 595.62 g/mol, XLogP of 6.64, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(1-hydroxypropan-2-yloxy)benzamide is sourced from PubChem (CID 87274095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).