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

IUPACN-[4-[2-[4-(5-chloro-6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-methoxythiophene-2-carboxamide
SMILESCOc1ccc(C(=O)NC2CCC(CCN3CCN(c4noc5cc(F)c(Cl)cc45)CC3)CC2)s1
InChIInChI=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)
InChIKeyHUJCSEHLPOCYPA-UHFFFAOYSA-N
MW521.06 g/mol
LogP5.19
Rot. Bonds7

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 NameN-[4-[2-[4-(5-chloro-6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-methoxythiophene-2-carboxamide
PubChem CID59252310
Molecular FormulaC25H30ClFN4O3S
Molecular Weight521.06 g/mol
Exact Mass520.17
IUPAC NameN-[4-[2-[4-(5-chloro-6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-methoxythiophene-2-carboxamide
SMILESCOc1ccc(C(=O)NC2CCC(CCN3CCN(c4noc5cc(F)c(Cl)cc45)CC3)CC2)s1
InChIInChI=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)
InChIKeyHUJCSEHLPOCYPA-UHFFFAOYSA-N
XLogP5.19
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.06
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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).