methyl 4-[5-[4-(benzylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoate

C24H27N3O3S — CID 66610078

IUPACmethyl 4-[5-[4-(benzylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoate
SMILESCOC(=O)C(C)(C)CCc1ncc(-c2ccc(NC(=O)NCc3ccccc3)cc2)s1
InChIInChI=1S/C24H27N3O3S/c1-24(2,22(28)30-3)14-13-21-25-16-20(31-21)18-9-11-19(12-10-18)27-23(29)26-15-17-7-5-4-6-8-17/h4-12,16H,13-15H2,1-3H3,(H2,26,27,29)
InChIKeyQPHTUCKUUWTGPN-UHFFFAOYSA-N
MW437.57 g/mol
LogP5.26
Rot. Bonds8

About methyl 4-[5-[4-(benzylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoate

methyl 4-[5-[4-(benzylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoate (PubChem CID 66610078) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is methyl 4-[5-[4-(benzylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoate.

Molecular Properties

Compound Namemethyl 4-[5-[4-(benzylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoate
PubChem CID66610078
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC Namemethyl 4-[5-[4-(benzylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoate
SMILESCOC(=O)C(C)(C)CCc1ncc(-c2ccc(NC(=O)NCc3ccccc3)cc2)s1
InChIInChI=1S/C24H27N3O3S/c1-24(2,22(28)30-3)14-13-21-25-16-20(31-21)18-9-11-19(12-10-18)27-23(29)26-15-17-7-5-4-6-8-17/h4-12,16H,13-15H2,1-3H3,(H2,26,27,29)
InChIKeyQPHTUCKUUWTGPN-UHFFFAOYSA-N
XLogP5.26
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.57
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[5-[4-(benzylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoate with MolForge

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Related Compounds

sodium 4-[5-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoate
CID 141330789
1-[4-[(5-phenyl-1,3-thiazol-2-yl)methyl]phenyl]-3-(1H-pyrazol-4-ylmethyl)urea
CID 162148289
4-[5-[4-[(2-fluorophenyl)carbamothioylamino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoic acid
CID 56929714
methyl 4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]butanoate
CID 66609122
methyl 3,3-dimethyl-4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]butanoate
CID 56928644
1-[4-[2-[[fluoro(methylsulfonyl)amino]methyl]-1,3-thiazol-5-yl]phenyl]-3-phenylurea
CID 87074695
1-(4-anilinophenyl)-3-benzylurea
CID 24664594
1-benzyl-3-[4-(4-methoxy-3-methylphenyl)phenyl]urea
CID 142000111
1-benzyl-3-[4-(thiadiazol-4-yl)phenyl]urea
CID 60577464
1-benzyl-3-[4-(1H-imidazol-2-yl)phenyl]urea
CID 110748436
1-[4-(5-benzyl-1,3-thiazol-2-yl)phenyl]-3-(1H-pyrazol-4-ylmethyl)urea
CID 135223230
1-benzyl-3-(6-bromo-3-pyridinyl)urea
CID 110605118

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[4-(benzylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoate?
The IUPAC name of methyl 4-[5-[4-(benzylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoate (CID 66610078) is methyl 4-[5-[4-(benzylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoate.
What is the SMILES notation for methyl 4-[5-[4-(benzylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoate?
The canonical SMILES for methyl 4-[5-[4-(benzylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoate is COC(=O)C(C)(C)CCc1ncc(-c2ccc(NC(=O)NCc3ccccc3)cc2)s1.
What is the InChIKey of methyl 4-[5-[4-(benzylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoate?
The InChIKey is QPHTUCKUUWTGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-24(2,22(28)30-3)14-13-21-25-16-20(31-21)18-9-11-19(12-10-18)27-23(29)26-15-17-7-5-4-6-8-17/h4-12,16H,13-15H2,1-3H3,(H2,26,27,29).
What are the key properties of methyl 4-[5-[4-(benzylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoate?
methyl 4-[5-[4-(benzylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoate has a molecular weight of 437.57 g/mol, XLogP of 5.26, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[4-(benzylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoate is sourced from PubChem (CID 66610078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).