methyl 3-(difluoromethyl)-5-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoate

C16H16F2N2O3S — CID 59570127

IUPACmethyl 3-(difluoromethyl)-5-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoate
SMILESCOC(=O)c1cc(C(=O)N(C)Cc2nc(C)cs2)cc(C(F)F)c1
InChIInChI=1S/C16H16F2N2O3S/c1-9-8-24-13(19-9)7-20(2)15(21)11-4-10(14(17)18)5-12(6-11)16(22)23-3/h4-6,8,14H,7H2,1-3H3
InChIKeyTVCWDQRGSLVOOI-UHFFFAOYSA-N
MW354.38 g/mol
LogP3.45
Rot. Bonds5

About methyl 3-(difluoromethyl)-5-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoate

methyl 3-(difluoromethyl)-5-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoate (PubChem CID 59570127) has the molecular formula C16H16F2N2O3S and a molecular weight of 354.38 g/mol. Its IUPAC name is methyl 3-(difluoromethyl)-5-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-(difluoromethyl)-5-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoate
PubChem CID59570127
Molecular FormulaC16H16F2N2O3S
Molecular Weight354.38 g/mol
Exact Mass354.08
IUPAC Namemethyl 3-(difluoromethyl)-5-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoate
SMILESCOC(=O)c1cc(C(=O)N(C)Cc2nc(C)cs2)cc(C(F)F)c1
InChIInChI=1S/C16H16F2N2O3S/c1-9-8-24-13(19-9)7-20(2)15(21)11-4-10(14(17)18)5-12(6-11)16(22)23-3/h4-6,8,14H,7H2,1-3H3
InChIKeyTVCWDQRGSLVOOI-UHFFFAOYSA-N
XLogP3.45
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(4,5-dihydro-1,3-oxazol-2-yl)-5-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoate
CID 59569902
3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
CID 68608744
5-(difluoromethyl)-1-N-[(2S,3R)-3-hydroxy-4-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
CID 59569776
5-(difluoromethyl)-1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-propan-2-yl-3-pyridinyl)amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
CID 68670800
methyl 3-[butan-2-yl-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]phenyl]carbamoyl]-5-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoate
CID 68728724
5-(difluoromethyl)-1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
CID 59570043
methyl 3-methoxy-5-[[[(3S)-3-[[3-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoyl]amino]-4-phenylbutyl]amino]methyl]benzoate
CID 143752477
2,4,5-trifluoro-3-hydroxy-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide
CID 86786064
3-[[(2-benzyl-3-phenylpropanoyl)amino]carbamoyl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide
CID 67514749
3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-N-[3-[1-(5-propan-2-yl-3-pyridinyl)ethylamino]propyl]benzene-1,3-dicarboxamide
CID 143752541
2-methoxy-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
CID 68670318
methyl 6-[[[(2R,3S)-2-hydroxy-3-[[3-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoyl]amino]-4-phenylbutyl]amino]methyl]-2-methylpyridine-3-carboxylate
CID 59569975

Frequently Asked Questions

What is the IUPAC name of methyl 3-(difluoromethyl)-5-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoate?
The IUPAC name of methyl 3-(difluoromethyl)-5-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoate (CID 59570127) is methyl 3-(difluoromethyl)-5-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoate.
What is the SMILES notation for methyl 3-(difluoromethyl)-5-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoate?
The canonical SMILES for methyl 3-(difluoromethyl)-5-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoate is COC(=O)c1cc(C(=O)N(C)Cc2nc(C)cs2)cc(C(F)F)c1.
What is the InChIKey of methyl 3-(difluoromethyl)-5-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoate?
The InChIKey is TVCWDQRGSLVOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N2O3S/c1-9-8-24-13(19-9)7-20(2)15(21)11-4-10(14(17)18)5-12(6-11)16(22)23-3/h4-6,8,14H,7H2,1-3H3.
What are the key properties of methyl 3-(difluoromethyl)-5-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoate?
methyl 3-(difluoromethyl)-5-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoate has a molecular weight of 354.38 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(difluoromethyl)-5-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoate is sourced from PubChem (CID 59570127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).