methyl 2-[[2-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoate

C23H22F2N4O4S — CID 67352415

IUPACmethyl 2-[[2-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)c1csc(-c2ccc(NC(=O)Nc3ccc(F)cc3F)cc2)n1)C(C)C
InChIInChI=1S/C23H22F2N4O4S/c1-12(2)19(22(31)33-3)29-20(30)18-11-34-21(27-18)13-4-7-15(8-5-13)26-23(32)28-17-9-6-14(24)10-16(17)25/h4-12,19H,1-3H3,(H,29,30)(H2,26,28,32)
InChIKeyOHKNAUXFCMGTOY-UHFFFAOYSA-N
MW488.52 g/mol
LogP4.66
Rot. Bonds7

About methyl 2-[[2-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoate

methyl 2-[[2-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoate (PubChem CID 67352415) has the molecular formula C23H22F2N4O4S and a molecular weight of 488.52 g/mol. Its IUPAC name is methyl 2-[[2-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoate
PubChem CID67352415
Molecular FormulaC23H22F2N4O4S
Molecular Weight488.52 g/mol
Exact Mass488.13
IUPAC Namemethyl 2-[[2-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)c1csc(-c2ccc(NC(=O)Nc3ccc(F)cc3F)cc2)n1)C(C)C
InChIInChI=1S/C23H22F2N4O4S/c1-12(2)19(22(31)33-3)29-20(30)18-11-34-21(27-18)13-4-7-15(8-5-13)26-23(32)28-17-9-6-14(24)10-16(17)25/h4-12,19H,1-3H3,(H,29,30)(H2,26,28,32)
InChIKeyOHKNAUXFCMGTOY-UHFFFAOYSA-N
XLogP4.66
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[2-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoic acid
CID 67354364
methyl (2S)-2-[[4-[4-[(4-chloro-2-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate
CID 52933908
N-(2,4-difluorophenyl)-2-(4-methylphenyl)-1,3-thiazole-4-carboxamide
CID 4529483
methyl 2-[[3-[4-[[2-(2,4-difluoroanilino)-2-oxoacetyl]amino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
CID 67352410
methyl (2S)-2-[[3-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
CID 46181433
methyl 2-[[3-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
CID 67354612
2-(4-fluorophenyl)-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 18097614
methyl (2S)-3-methyl-2-[[3-[4-[(2,3,4-trifluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoate
CID 67355648
N-(2-fluoro-4-methylphenyl)-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 9455109
2-[4-[(2,4-difluorophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide
CID 46065831
N-(4-fluoro-2-methoxyphenyl)-2-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide
CID 32610380
N-(4-acetamido-3-methoxyphenyl)-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 87001763

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[[2-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoate (CID 67352415) is methyl 2-[[2-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[[2-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[[2-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoate is COC(=O)C(NC(=O)c1csc(-c2ccc(NC(=O)Nc3ccc(F)cc3F)cc2)n1)C(C)C.
What is the InChIKey of methyl 2-[[2-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoate?
The InChIKey is OHKNAUXFCMGTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N4O4S/c1-12(2)19(22(31)33-3)29-20(30)18-11-34-21(27-18)13-4-7-15(8-5-13)26-23(32)28-17-9-6-14(24)10-16(17)25/h4-12,19H,1-3H3,(H,29,30)(H2,26,28,32).
What are the key properties of methyl 2-[[2-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoate?
methyl 2-[[2-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoate has a molecular weight of 488.52 g/mol, XLogP of 4.66, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 67352415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).