1-phenylethyl N-[3-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-thiazol-4-yl]carbamate

C25H29BN2O4S — CID 123276904

IUPAC1-phenylethyl N-[3-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-thiazol-4-yl]carbamate
SMILESCc1nsc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c1NC(=O)OC(C)c1ccccc1
InChIInChI=1S/C25H29BN2O4S/c1-16-21(27-23(29)30-17(2)18-10-8-7-9-11-18)22(33-28-16)19-12-14-20(15-13-19)26-31-24(3,4)25(5,6)32-26/h7-15,17H,1-6H3,(H,27,29)
InChIKeyFSFYGRQBYFDFTD-UHFFFAOYSA-N
MW464.40 g/mol
LogP5.73
Rot. Bonds5

About 1-phenylethyl N-[3-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-thiazol-4-yl]carbamate

1-phenylethyl N-[3-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-thiazol-4-yl]carbamate (PubChem CID 123276904) has the molecular formula C25H29BN2O4S and a molecular weight of 464.40 g/mol. Its IUPAC name is 1-phenylethyl N-[3-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-thiazol-4-yl]carbamate.

Molecular Properties

Compound Name1-phenylethyl N-[3-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-thiazol-4-yl]carbamate
PubChem CID123276904
Molecular FormulaC25H29BN2O4S
Molecular Weight464.40 g/mol
Exact Mass464.19
IUPAC Name1-phenylethyl N-[3-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-thiazol-4-yl]carbamate
SMILESCc1nsc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c1NC(=O)OC(C)c1ccccc1
InChIInChI=1S/C25H29BN2O4S/c1-16-21(27-23(29)30-17(2)18-10-8-7-9-11-18)22(33-28-16)19-12-14-20(15-13-19)26-31-24(3,4)25(5,6)32-26/h7-15,17H,1-6H3,(H,27,29)
InChIKeyFSFYGRQBYFDFTD-UHFFFAOYSA-N
XLogP5.73
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.40
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-[4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]phenyl]propanoic acid
CID 78058045
methyl 1-[4-[4-[3-methyl-4-[[(1S)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 89452967
[(1R)-2-methyl-1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]propyl] formate
CID 89449213
methyl 1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopentane-1-carboxylate
CID 71266464
methyl 2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]acetate
CID 90299162
2-[2,6-difluoro-4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenoxy]-2-methylpropanoic acid
CID 90298637
N,3-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-thiazol-4-amine
CID 144672248
[(1R)-1-phenylethyl] N-(3-methyl-5-thieno[3,2-b]thiophen-5-yl-1,2-thiazol-4-yl)carbamate
CID 90310430
[(1R)-1-phenylethyl] N-[5-(5-bromothieno[3,2-b]thiophen-2-yl)-3-methyl-1,2-thiazol-4-yl]carbamate
CID 90310442
[(1R)-1-phenylethyl] N-[5-[7-(1-formylcyclopropyl)-9,10-dihydrophenanthren-2-yl]-3-methyl-1,2-thiazol-4-yl]carbamate
CID 89449266
2-[5-[5-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]thieno[3,2-b]thiophen-2-yl]-1H-indol-3-yl]acetic acid
CID 90298805
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

Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl N-[3-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-thiazol-4-yl]carbamate?
The IUPAC name of 1-phenylethyl N-[3-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-thiazol-4-yl]carbamate (CID 123276904) is 1-phenylethyl N-[3-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-thiazol-4-yl]carbamate.
What is the SMILES notation for 1-phenylethyl N-[3-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-thiazol-4-yl]carbamate?
The canonical SMILES for 1-phenylethyl N-[3-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-thiazol-4-yl]carbamate is Cc1nsc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c1NC(=O)OC(C)c1ccccc1.
What is the InChIKey of 1-phenylethyl N-[3-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-thiazol-4-yl]carbamate?
The InChIKey is FSFYGRQBYFDFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BN2O4S/c1-16-21(27-23(29)30-17(2)18-10-8-7-9-11-18)22(33-28-16)19-12-14-20(15-13-19)26-31-24(3,4)25(5,6)32-26/h7-15,17H,1-6H3,(H,27,29).
What are the key properties of 1-phenylethyl N-[3-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-thiazol-4-yl]carbamate?
1-phenylethyl N-[3-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-thiazol-4-yl]carbamate has a molecular weight of 464.40 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl N-[3-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-thiazol-4-yl]carbamate is sourced from PubChem (CID 123276904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).