[(1R)-1-phenylethyl] N-[5-[2,6-difluoro-4-[4-(5-methoxyhexyl)phenyl]phenyl]-3-methyl-1,2-thiazol-4-yl]carbamate

C32H34F2N2O3S — CID 144533938

IUPAC[(1R)-1-phenylethyl] N-[5-[2,6-difluoro-4-[4-(5-methoxyhexyl)phenyl]phenyl]-3-methyl-1,2-thiazol-4-yl]carbamate
SMILESCOC(C)CCCCc1ccc(-c2cc(F)c(-c3snc(C)c3NC(=O)O[C@H](C)c3ccccc3)c(F)c2)cc1
InChIInChI=1S/C32H34F2N2O3S/c1-20(38-4)10-8-9-11-23-14-16-25(17-15-23)26-18-27(33)29(28(34)19-26)31-30(21(2)36-40-31)35-32(37)39-22(3)24-12-6-5-7-13-24/h5-7,12-20,22H,8-11H2,1-4H3,(H,35,37)/t20?,22-/m1/s1
InChIKeyFITSZXHRNVBPOA-LWMIZPGFSA-N
MW564.70 g/mol
LogP9.12
Rot. Bonds11

About [(1R)-1-phenylethyl] N-[5-[2,6-difluoro-4-[4-(5-methoxyhexyl)phenyl]phenyl]-3-methyl-1,2-thiazol-4-yl]carbamate

[(1R)-1-phenylethyl] N-[5-[2,6-difluoro-4-[4-(5-methoxyhexyl)phenyl]phenyl]-3-methyl-1,2-thiazol-4-yl]carbamate (PubChem CID 144533938) has the molecular formula C32H34F2N2O3S and a molecular weight of 564.70 g/mol. Its IUPAC name is [(1R)-1-phenylethyl] N-[5-[2,6-difluoro-4-[4-(5-methoxyhexyl)phenyl]phenyl]-3-methyl-1,2-thiazol-4-yl]carbamate.

Molecular Properties

Compound Name[(1R)-1-phenylethyl] N-[5-[2,6-difluoro-4-[4-(5-methoxyhexyl)phenyl]phenyl]-3-methyl-1,2-thiazol-4-yl]carbamate
PubChem CID144533938
Molecular FormulaC32H34F2N2O3S
Molecular Weight564.70 g/mol
Exact Mass564.23
IUPAC Name[(1R)-1-phenylethyl] N-[5-[2,6-difluoro-4-[4-(5-methoxyhexyl)phenyl]phenyl]-3-methyl-1,2-thiazol-4-yl]carbamate
SMILESCOC(C)CCCCc1ccc(-c2cc(F)c(-c3snc(C)c3NC(=O)O[C@H](C)c3ccccc3)c(F)c2)cc1
InChIInChI=1S/C32H34F2N2O3S/c1-20(38-4)10-8-9-11-23-14-16-25(17-15-23)26-18-27(33)29(28(34)19-26)31-30(21(2)36-40-31)35-32(37)39-22(3)24-12-6-5-7-13-24/h5-7,12-20,22H,8-11H2,1-4H3,(H,35,37)/t20?,22-/m1/s1
InChIKeyFITSZXHRNVBPOA-LWMIZPGFSA-N
XLogP9.12
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.70
LogP ≤ 59.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-[2,5-difluoro-4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71264631
methyl 1-[4-[2,5-difluoro-4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 71264687
methyl 1-[4-[4-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 71265395
1-[4-[4-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71265414
methyl 1-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]-3-fluorophenyl]phenyl]cyclopropane-1-carboxylate
CID 71265426
1-[4-[4-[4-[[(1R)-1-(3-fluorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71265457
[(1R)-1-(3-fluorophenyl)ethyl] N-(5-ethyl-3-methyl-1,2-thiazol-4-yl)carbamate
CID 71265465
1-[4-[3-fluoro-4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71265852
methyl 1-[4-[3-fluoro-4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 71265898
1-[4-[2-fluoro-4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71265947
methyl 2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]-3-fluorophenyl]acetate
CID 71265950
2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]-2-fluorophenyl]acetic acid
CID 71266015

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-phenylethyl] N-[5-[2,6-difluoro-4-[4-(5-methoxyhexyl)phenyl]phenyl]-3-methyl-1,2-thiazol-4-yl]carbamate?
The IUPAC name of [(1R)-1-phenylethyl] N-[5-[2,6-difluoro-4-[4-(5-methoxyhexyl)phenyl]phenyl]-3-methyl-1,2-thiazol-4-yl]carbamate (CID 144533938) is [(1R)-1-phenylethyl] N-[5-[2,6-difluoro-4-[4-(5-methoxyhexyl)phenyl]phenyl]-3-methyl-1,2-thiazol-4-yl]carbamate.
What is the SMILES notation for [(1R)-1-phenylethyl] N-[5-[2,6-difluoro-4-[4-(5-methoxyhexyl)phenyl]phenyl]-3-methyl-1,2-thiazol-4-yl]carbamate?
The canonical SMILES for [(1R)-1-phenylethyl] N-[5-[2,6-difluoro-4-[4-(5-methoxyhexyl)phenyl]phenyl]-3-methyl-1,2-thiazol-4-yl]carbamate is COC(C)CCCCc1ccc(-c2cc(F)c(-c3snc(C)c3NC(=O)O[C@H](C)c3ccccc3)c(F)c2)cc1.
What is the InChIKey of [(1R)-1-phenylethyl] N-[5-[2,6-difluoro-4-[4-(5-methoxyhexyl)phenyl]phenyl]-3-methyl-1,2-thiazol-4-yl]carbamate?
The InChIKey is FITSZXHRNVBPOA-LWMIZPGFSA-N. The full InChI is InChI=1S/C32H34F2N2O3S/c1-20(38-4)10-8-9-11-23-14-16-25(17-15-23)26-18-27(33)29(28(34)19-26)31-30(21(2)36-40-31)35-32(37)39-22(3)24-12-6-5-7-13-24/h5-7,12-20,22H,8-11H2,1-4H3,(H,35,37)/t20?,22-/m1/s1.
What are the key properties of [(1R)-1-phenylethyl] N-[5-[2,6-difluoro-4-[4-(5-methoxyhexyl)phenyl]phenyl]-3-methyl-1,2-thiazol-4-yl]carbamate?
[(1R)-1-phenylethyl] N-[5-[2,6-difluoro-4-[4-(5-methoxyhexyl)phenyl]phenyl]-3-methyl-1,2-thiazol-4-yl]carbamate has a molecular weight of 564.70 g/mol, XLogP of 9.12, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-phenylethyl] N-[5-[2,6-difluoro-4-[4-(5-methoxyhexyl)phenyl]phenyl]-3-methyl-1,2-thiazol-4-yl]carbamate is sourced from PubChem (CID 144533938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).