N-[(2R)-3-(2,4-difluorophenyl)-2-hydroxypropyl]-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide

C22H22F2N2O4S — CID 97306541

IUPACN-[(2R)-3-(2,4-difluorophenyl)-2-hydroxypropyl]-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(-c2nc(C)c(C(=O)NC[C@H](O)Cc3ccc(F)cc3F)s2)cc1OC
InChIInChI=1S/C22H22F2N2O4S/c1-12-20(31-22(26-12)14-5-7-18(29-2)19(9-14)30-3)21(28)25-11-16(27)8-13-4-6-15(23)10-17(13)24/h4-7,9-10,16,27H,8,11H2,1-3H3,(H,25,28)/t16-/m1/s1
InChIKeyFQDWRCSMAARDKS-MRXNPFEDSA-N
MW448.49 g/mol
LogP3.75
Rot. Bonds8

About N-[(2R)-3-(2,4-difluorophenyl)-2-hydroxypropyl]-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide

N-[(2R)-3-(2,4-difluorophenyl)-2-hydroxypropyl]-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 97306541) has the molecular formula C22H22F2N2O4S and a molecular weight of 448.49 g/mol. Its IUPAC name is N-[(2R)-3-(2,4-difluorophenyl)-2-hydroxypropyl]-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2R)-3-(2,4-difluorophenyl)-2-hydroxypropyl]-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID97306541
Molecular FormulaC22H22F2N2O4S
Molecular Weight448.49 g/mol
Exact Mass448.13
IUPAC NameN-[(2R)-3-(2,4-difluorophenyl)-2-hydroxypropyl]-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(-c2nc(C)c(C(=O)NC[C@H](O)Cc3ccc(F)cc3F)s2)cc1OC
InChIInChI=1S/C22H22F2N2O4S/c1-12-20(31-22(26-12)14-5-7-18(29-2)19(9-14)30-3)21(28)25-11-16(27)8-13-4-6-15(23)10-17(13)24/h4-7,9-10,16,27H,8,11H2,1-3H3,(H,25,28)/t16-/m1/s1
InChIKeyFQDWRCSMAARDKS-MRXNPFEDSA-N
XLogP3.75
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2-bromo-5-fluorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 55900094
N-[3-(2,4-difluorophenyl)-2-hydroxypropyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 86791331
N-(3-aminobutyl)-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 119498037
N-(2,6-difluorophenyl)-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 134044579
3-[[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-2,2-dimethylpropanoic acid
CID 119250022
2-(3,4-dimethoxyphenyl)-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 55450452
5-[[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]pentanoic acid
CID 119234990
2-(3,4-dimethoxyphenyl)-N-[[4-(methoxymethyl)phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 55615027
2-(3,4-dimethoxyphenyl)-4-methyl-N-[2-oxo-2-(propylamino)ethyl]-1,3-thiazole-5-carboxamide
CID 9092442
2-(3,4-dimethoxyphenyl)-4-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-1,3-thiazole-5-carboxamide
CID 56557715
2-[[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-methylbutanoic acid
CID 75269417
2-(3,4-dimethoxyphenyl)-4-methyl-N-(2-morpholin-4-ylethyl)-1,3-thiazole-5-carboxamide
CID 36842250

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(2,4-difluorophenyl)-2-hydroxypropyl]-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(2R)-3-(2,4-difluorophenyl)-2-hydroxypropyl]-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide (CID 97306541) is N-[(2R)-3-(2,4-difluorophenyl)-2-hydroxypropyl]-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(2R)-3-(2,4-difluorophenyl)-2-hydroxypropyl]-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(2R)-3-(2,4-difluorophenyl)-2-hydroxypropyl]-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide is COc1ccc(-c2nc(C)c(C(=O)NC[C@H](O)Cc3ccc(F)cc3F)s2)cc1OC.
What is the InChIKey of N-[(2R)-3-(2,4-difluorophenyl)-2-hydroxypropyl]-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is FQDWRCSMAARDKS-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H22F2N2O4S/c1-12-20(31-22(26-12)14-5-7-18(29-2)19(9-14)30-3)21(28)25-11-16(27)8-13-4-6-15(23)10-17(13)24/h4-7,9-10,16,27H,8,11H2,1-3H3,(H,25,28)/t16-/m1/s1.
What are the key properties of N-[(2R)-3-(2,4-difluorophenyl)-2-hydroxypropyl]-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide?
N-[(2R)-3-(2,4-difluorophenyl)-2-hydroxypropyl]-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 448.49 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-(2,4-difluorophenyl)-2-hydroxypropyl]-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 97306541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).