[4-(6-fluoro-1,3-benzoxazol-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[[1-(4-methoxyphenyl)cyclobutyl]amino]-2-thiophen-3-ylcyclohexyl]methanone

C33H37FN4O3S — CID 57402913

IUPAC[4-(6-fluoro-1,3-benzoxazol-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[[1-(4-methoxyphenyl)cyclobutyl]amino]-2-thiophen-3-ylcyclohexyl]methanone
SMILESCOc1ccc(C2(N[C@@H]3CC[C@H](C(=O)N4CCN(c5nc6ccc(F)cc6o5)CC4)[C@@H](c4ccsc4)C3)CCC2)cc1
InChIInChI=1S/C33H37FN4O3S/c1-40-26-7-3-23(4-8-26)33(12-2-13-33)36-25-6-9-27(28(20-25)22-11-18-42-21-22)31(39)37-14-16-38(17-15-37)32-35-29-10-5-24(34)19-30(29)41-32/h3-5,7-8,10-11,18-19,21,25,27-28,36H,2,6,9,12-17,20H2,1H3/t25-,27+,28-/m1/s1
InChIKeyCRVUJSZHQDCFMW-FPNNDXFKSA-N
MW588.75 g/mol
LogP6.31
Rot. Bonds7

About [4-(6-fluoro-1,3-benzoxazol-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[[1-(4-methoxyphenyl)cyclobutyl]amino]-2-thiophen-3-ylcyclohexyl]methanone

[4-(6-fluoro-1,3-benzoxazol-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[[1-(4-methoxyphenyl)cyclobutyl]amino]-2-thiophen-3-ylcyclohexyl]methanone (PubChem CID 57402913) has the molecular formula C33H37FN4O3S and a molecular weight of 588.75 g/mol. Its IUPAC name is [4-(6-fluoro-1,3-benzoxazol-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[[1-(4-methoxyphenyl)cyclobutyl]amino]-2-thiophen-3-ylcyclohexyl]methanone.

Molecular Properties

Compound Name[4-(6-fluoro-1,3-benzoxazol-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[[1-(4-methoxyphenyl)cyclobutyl]amino]-2-thiophen-3-ylcyclohexyl]methanone
PubChem CID57402913
Molecular FormulaC33H37FN4O3S
Molecular Weight588.75 g/mol
Exact Mass588.26
IUPAC Name[4-(6-fluoro-1,3-benzoxazol-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[[1-(4-methoxyphenyl)cyclobutyl]amino]-2-thiophen-3-ylcyclohexyl]methanone
SMILESCOc1ccc(C2(N[C@@H]3CC[C@H](C(=O)N4CCN(c5nc6ccc(F)cc6o5)CC4)[C@@H](c4ccsc4)C3)CCC2)cc1
InChIInChI=1S/C33H37FN4O3S/c1-40-26-7-3-23(4-8-26)33(12-2-13-33)36-25-6-9-27(28(20-25)22-11-18-42-21-22)31(39)37-14-16-38(17-15-37)32-35-29-10-5-24(34)19-30(29)41-32/h3-5,7-8,10-11,18-19,21,25,27-28,36H,2,6,9,12-17,20H2,1H3/t25-,27+,28-/m1/s1
InChIKeyCRVUJSZHQDCFMW-FPNNDXFKSA-N
XLogP6.31
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.75
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-(6-fluoro-1,3-benzoxazol-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[[1-(4-methoxyphenyl)cyclobutyl]amino]-2-thiophen-3-ylcyclohexyl]methanone with MolForge

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Related Compounds

[4-(6-fluoro-1H-benzimidazol-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[[1-(4-methoxyphenyl)cyclobutyl]amino]-2-thiophen-3-ylcyclohexyl]methanone
CID 56951322
[4-(5-fluoro-1,3-benzoxazol-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[[1-(4-methoxyphenyl)cyclobutyl]amino]-2-thiophen-3-ylcyclohexyl]methanone
CID 56951323
[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[[1-(4-methoxyphenyl)cyclobutyl]amino]-2-thiophen-3-ylcyclohexyl]methanone
CID 57393089
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[[1-(4-methoxyphenyl)cyclobutyl]amino]-2-thiophen-3-ylcyclohexyl]methanone
CID 57396582
[(1S,2S,4R)-4-[[1-(4-methoxyphenyl)cyclobutyl]amino]-2-thiophen-3-ylcyclohexyl]-[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]methanone
CID 57396584
rac-((2S,3R)-2-((benzo[d]oxazol-2-ylamino)methyl)-3-methylpiperidin-1-yl)(2-methyl-5-phenylthiazol-4-yl)methanone
CID 70685888
[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[2-(4-methoxyphenyl)propan-2-ylamino]-2-thiophen-3-ylcyclohexyl]methanone
CID 56934549
[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2-thiophen-3-ylcyclohexyl]methanone
CID 57391304
[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[[1-(4-methoxyphenyl)cyclobutyl]amino]-2-thiophen-3-ylcyclohexyl]methanone
CID 57393090
[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[2-(4-methoxyphenyl)propan-2-ylamino]-2-thiophen-3-ylcyclohexyl]methanone
CID 57400020
[(2S,6S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-6-methylpiperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 70694257
[2-[(1,3-Benzoxazol-2-ylamino)methyl]-6-methylpiperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 77914734

Frequently Asked Questions

What is the IUPAC name of [4-(6-fluoro-1,3-benzoxazol-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[[1-(4-methoxyphenyl)cyclobutyl]amino]-2-thiophen-3-ylcyclohexyl]methanone?
The IUPAC name of [4-(6-fluoro-1,3-benzoxazol-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[[1-(4-methoxyphenyl)cyclobutyl]amino]-2-thiophen-3-ylcyclohexyl]methanone (CID 57402913) is [4-(6-fluoro-1,3-benzoxazol-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[[1-(4-methoxyphenyl)cyclobutyl]amino]-2-thiophen-3-ylcyclohexyl]methanone.
What is the SMILES notation for [4-(6-fluoro-1,3-benzoxazol-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[[1-(4-methoxyphenyl)cyclobutyl]amino]-2-thiophen-3-ylcyclohexyl]methanone?
The canonical SMILES for [4-(6-fluoro-1,3-benzoxazol-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[[1-(4-methoxyphenyl)cyclobutyl]amino]-2-thiophen-3-ylcyclohexyl]methanone is COc1ccc(C2(N[C@@H]3CC[C@H](C(=O)N4CCN(c5nc6ccc(F)cc6o5)CC4)[C@@H](c4ccsc4)C3)CCC2)cc1.
What is the InChIKey of [4-(6-fluoro-1,3-benzoxazol-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[[1-(4-methoxyphenyl)cyclobutyl]amino]-2-thiophen-3-ylcyclohexyl]methanone?
The InChIKey is CRVUJSZHQDCFMW-FPNNDXFKSA-N. The full InChI is InChI=1S/C33H37FN4O3S/c1-40-26-7-3-23(4-8-26)33(12-2-13-33)36-25-6-9-27(28(20-25)22-11-18-42-21-22)31(39)37-14-16-38(17-15-37)32-35-29-10-5-24(34)19-30(29)41-32/h3-5,7-8,10-11,18-19,21,25,27-28,36H,2,6,9,12-17,20H2,1H3/t25-,27+,28-/m1/s1.
What are the key properties of [4-(6-fluoro-1,3-benzoxazol-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[[1-(4-methoxyphenyl)cyclobutyl]amino]-2-thiophen-3-ylcyclohexyl]methanone?
[4-(6-fluoro-1,3-benzoxazol-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[[1-(4-methoxyphenyl)cyclobutyl]amino]-2-thiophen-3-ylcyclohexyl]methanone has a molecular weight of 588.75 g/mol, XLogP of 6.31, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-fluoro-1,3-benzoxazol-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[[1-(4-methoxyphenyl)cyclobutyl]amino]-2-thiophen-3-ylcyclohexyl]methanone is sourced from PubChem (CID 57402913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).