tert-butyl N-[(4-methoxyphenyl)methyl]-N-[4-(5-methyl-3,7-dioxo-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-1-yl)-1,3-thiazol-2-yl]carbamate

C21H26BN3O7S — CID 162423554

IUPACtert-butyl N-[(4-methoxyphenyl)methyl]-N-[4-(5-methyl-3,7-dioxo-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-1-yl)-1,3-thiazol-2-yl]carbamate
SMILESCOc1ccc(CN(C(=O)OC(C)(C)C)c2nc([B-]34OC(=O)C[N+]3(C)CC(=O)O4)cs2)cc1
InChIInChI=1S/C21H26BN3O7S/c1-21(2,3)30-20(28)24(10-14-6-8-15(29-5)9-7-14)19-23-16(13-33-19)22-25(4,11-17(26)31-22)12-18(27)32-22/h6-9,13H,10-12H2,1-5H3
InChIKeyBFXQLGOGPMVRHX-UHFFFAOYSA-N
MW475.33 g/mol
LogP1.80
Rot. Bonds5

About tert-butyl N-[(4-methoxyphenyl)methyl]-N-[4-(5-methyl-3,7-dioxo-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-1-yl)-1,3-thiazol-2-yl]carbamate

tert-butyl N-[(4-methoxyphenyl)methyl]-N-[4-(5-methyl-3,7-dioxo-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-1-yl)-1,3-thiazol-2-yl]carbamate (PubChem CID 162423554) has the molecular formula C21H26BN3O7S and a molecular weight of 475.33 g/mol. Its IUPAC name is tert-butyl N-[(4-methoxyphenyl)methyl]-N-[4-(5-methyl-3,7-dioxo-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-1-yl)-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-methoxyphenyl)methyl]-N-[4-(5-methyl-3,7-dioxo-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-1-yl)-1,3-thiazol-2-yl]carbamate
PubChem CID162423554
Molecular FormulaC21H26BN3O7S
Molecular Weight475.33 g/mol
Exact Mass475.16
IUPAC Nametert-butyl N-[(4-methoxyphenyl)methyl]-N-[4-(5-methyl-3,7-dioxo-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-1-yl)-1,3-thiazol-2-yl]carbamate
SMILESCOc1ccc(CN(C(=O)OC(C)(C)C)c2nc([B-]34OC(=O)C[N+]3(C)CC(=O)O4)cs2)cc1
InChIInChI=1S/C21H26BN3O7S/c1-21(2,3)30-20(28)24(10-14-6-8-15(29-5)9-7-14)19-23-16(13-33-19)22-25(4,11-17(26)31-22)12-18(27)32-22/h6-9,13H,10-12H2,1-5H3
InChIKeyBFXQLGOGPMVRHX-UHFFFAOYSA-N
XLogP1.80
TPSA104.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.33
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(4-methoxyphenyl)methyl]-N-[4-(5-methyl-3,7-dioxo-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-1-yl)-1,3-thiazol-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(4-methoxyphenyl)methyl]-N-[5-(1H-pyrazol-4-yl)-1,3-thiazol-2-yl]carbamate
CID 167421339
(4-bromo-1,3-thiazol-2-yl)-[(4-methoxyphenyl)methyl]carbamic acid
CID 146190066
tert-butyl N-(4-methoxyphenyl)-N-(thiophen-3-ylmethyl)carbamate
CID 16686776
ethyl 2-[5-fluoro-2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazol-4-yl]-2-methylpropanoate
CID 67378244
tert-butyl N-(5-formyl-3-methoxy-2-pyridinyl)-N-[(4-methoxyphenyl)methyl]carbamate
CID 58259284
tert-butyl N-[4-(bromomethyl)-6-methyl-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate
CID 135169140
3-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,2-dimethylpropanoic acid
CID 164888535
methyl 2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methylpyridine-4-carboxylate
CID 135153900
tert-butyl N-[4-[[(3R)-2-cyano-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate
CID 118300382
tert-butyl N-[4-[[(2S)-2-cyano-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate
CID 118300612
3-[2-[(4-methoxyphenyl)methyl-methylamino]-1,3-thiazol-4-yl]propanoic acid
CID 103486744
(2S,3R)-1-[tert-butyl(dimethyl)silyl]-3-[[5-fluoro-2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid
CID 142386712

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-methoxyphenyl)methyl]-N-[4-(5-methyl-3,7-dioxo-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-1-yl)-1,3-thiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(4-methoxyphenyl)methyl]-N-[4-(5-methyl-3,7-dioxo-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-1-yl)-1,3-thiazol-2-yl]carbamate (CID 162423554) is tert-butyl N-[(4-methoxyphenyl)methyl]-N-[4-(5-methyl-3,7-dioxo-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-1-yl)-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4-methoxyphenyl)methyl]-N-[4-(5-methyl-3,7-dioxo-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-1-yl)-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4-methoxyphenyl)methyl]-N-[4-(5-methyl-3,7-dioxo-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-1-yl)-1,3-thiazol-2-yl]carbamate is COc1ccc(CN(C(=O)OC(C)(C)C)c2nc([B-]34OC(=O)C[N+]3(C)CC(=O)O4)cs2)cc1.
What is the InChIKey of tert-butyl N-[(4-methoxyphenyl)methyl]-N-[4-(5-methyl-3,7-dioxo-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-1-yl)-1,3-thiazol-2-yl]carbamate?
The InChIKey is BFXQLGOGPMVRHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BN3O7S/c1-21(2,3)30-20(28)24(10-14-6-8-15(29-5)9-7-14)19-23-16(13-33-19)22-25(4,11-17(26)31-22)12-18(27)32-22/h6-9,13H,10-12H2,1-5H3.
What are the key properties of tert-butyl N-[(4-methoxyphenyl)methyl]-N-[4-(5-methyl-3,7-dioxo-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-1-yl)-1,3-thiazol-2-yl]carbamate?
tert-butyl N-[(4-methoxyphenyl)methyl]-N-[4-(5-methyl-3,7-dioxo-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-1-yl)-1,3-thiazol-2-yl]carbamate has a molecular weight of 475.33 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-methoxyphenyl)methyl]-N-[4-(5-methyl-3,7-dioxo-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-1-yl)-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 162423554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).