N-[4-[2-[4-(5-chloro-6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-methoxythiophene-2-carboxamide

C25H30ClFN4O3S — CID 59252310

About N-[4-[2-[4-(5-chloro-6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-methoxythiophene-2-carboxamide

N-[4-[2-[4-(5-chloro-6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-methoxythiophene-2-carboxamide (PubChem CID 59252310) has the molecular formula C25H30ClFN4O3S and a molecular weight of 521.06 g/mol. Its IUPAC name is N-[4-[2-[4-(5-chloro-6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-methoxythiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-[4-(5-chloro-6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-methoxythiophene-2-carboxamide
• PubChem CID: 59252310
• Molecular Formula: C25H30ClFN4O3S
• Molecular Weight: 521.06 g/mol
• Exact Mass: 520.17
• IUPAC Name: N-[4-[2-[4-(5-chloro-6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-methoxythiophene-2-carboxamide
• SMILES: COc1ccc(C(=O)NC2CCC(CCN3CCN(c4noc5cc(F)c(Cl)cc45)CC3)CC2)s1
• InChI: InChI=1S/C25H30ClFN4O3S/c1-33-23-7-6-22(35-23)25(32)28-17-4-2-16(3-5-17)8-9-30-10-12-31(13-11-30)24-18-14-19(26)20(27)15-21(18)34-29-24/h6-7,14-17H,2-5,8-13H2,1H3,(H,28,32)
• InChIKey: HUJCSEHLPOCYPA-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 70.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.06
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(5-chloro-6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-methoxythiophene-2-carboxamide?

The IUPAC name of N-[4-[2-[4-(5-chloro-6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-methoxythiophene-2-carboxamide (CID 59252310) is N-[4-[2-[4-(5-chloro-6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-methoxythiophene-2-carboxamide.

What is the SMILES notation for N-[4-[2-[4-(5-chloro-6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-methoxythiophene-2-carboxamide?

The canonical SMILES for N-[4-[2-[4-(5-chloro-6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-methoxythiophene-2-carboxamide is COc1ccc(C(=O)NC2CCC(CCN3CCN(c4noc5cc(F)c(Cl)cc45)CC3)CC2)s1.

What is the InChIKey of N-[4-[2-[4-(5-chloro-6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-methoxythiophene-2-carboxamide?

The InChIKey is HUJCSEHLPOCYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClFN4O3S/c1-33-23-7-6-22(35-23)25(32)28-17-4-2-16(3-5-17)8-9-30-10-12-31(13-11-30)24-18-14-19(26)20(27)15-21(18)34-29-24/h6-7,14-17H,2-5,8-13H2,1H3,(H,28,32).

What are the key properties of N-[4-[2-[4-(5-chloro-6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-methoxythiophene-2-carboxamide?

N-[4-[2-[4-(5-chloro-6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-methoxythiophene-2-carboxamide has a molecular weight of 521.06 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[4-(5-chloro-6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-methoxythiophene-2-carboxamide is sourced from PubChem (CID 59252310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).