N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(dimethylamino)-2-oxoethyl]-5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxamide

C25H28FN3O4S — CID 140567601

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(dimethylamino)-2-oxoethyl]-5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(CCN(CC(=O)N(C)C)C(=O)c2nc(C)sc2-c2cccc(F)c2)cc1OC
InChIInChI=1S/C25H28FN3O4S/c1-16-27-23(24(34-16)18-7-6-8-19(26)14-18)25(31)29(15-22(30)28(2)3)12-11-17-9-10-20(32-4)21(13-17)33-5/h6-10,13-14H,11-12,15H2,1-5H3
InChIKeyKXMFBTWFNFFLSM-UHFFFAOYSA-N
MW485.58 g/mol
LogP4.05
Rot. Bonds9

About N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(dimethylamino)-2-oxoethyl]-5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(dimethylamino)-2-oxoethyl]-5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxamide (PubChem CID 140567601) has the molecular formula C25H28FN3O4S and a molecular weight of 485.58 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(dimethylamino)-2-oxoethyl]-5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(dimethylamino)-2-oxoethyl]-5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxamide
PubChem CID140567601
Molecular FormulaC25H28FN3O4S
Molecular Weight485.58 g/mol
Exact Mass485.18
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(dimethylamino)-2-oxoethyl]-5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(CCN(CC(=O)N(C)C)C(=O)c2nc(C)sc2-c2cccc(F)c2)cc1OC
InChIInChI=1S/C25H28FN3O4S/c1-16-27-23(24(34-16)18-7-6-8-19(26)14-18)25(31)29(15-22(30)28(2)3)12-11-17-9-10-20(32-4)21(13-17)33-5/h6-10,13-14H,11-12,15H2,1-5H3
InChIKeyKXMFBTWFNFFLSM-UHFFFAOYSA-N
XLogP4.05
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-amino-2-oxoethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazole-4-carboxamide
CID 67394681
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(3,4-dimethylphenyl)-N-ethyl-2-methyl-1,3-thiazole-4-carboxamide
CID 67232298
N-(cyclopropylmethyl)-5-(3,4-dimethylphenyl)-N-[2-(4-methoxy-3-methylphenyl)ethyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 67394715
N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide
CID 110648795
2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide
CID 4781116
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3-fluorobenzamide
CID 5216760
3-(3,4-dimethoxyphenyl)-N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]propanamide
CID 32622827
N-[1-(1,3-benzoxazol-2-ylamino)propan-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]-5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxamide
CID 10311971
N-(cyclopropylmethyl)-5-(3,4-dimethylphenyl)-N-[2-(4-ethylphenyl)ethyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 67395293
5-(3-fluorophenyl)-2-methyl-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
CID 71709188
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-fluorophenyl)-1-(thiophen-2-ylmethyl)urea
CID 42704940
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-fluoro-N-propylbenzamide
CID 3430800

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(dimethylamino)-2-oxoethyl]-5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(dimethylamino)-2-oxoethyl]-5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxamide (CID 140567601) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(dimethylamino)-2-oxoethyl]-5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(dimethylamino)-2-oxoethyl]-5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(dimethylamino)-2-oxoethyl]-5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxamide is COc1ccc(CCN(CC(=O)N(C)C)C(=O)c2nc(C)sc2-c2cccc(F)c2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(dimethylamino)-2-oxoethyl]-5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxamide?
The InChIKey is KXMFBTWFNFFLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O4S/c1-16-27-23(24(34-16)18-7-6-8-19(26)14-18)25(31)29(15-22(30)28(2)3)12-11-17-9-10-20(32-4)21(13-17)33-5/h6-10,13-14H,11-12,15H2,1-5H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(dimethylamino)-2-oxoethyl]-5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(dimethylamino)-2-oxoethyl]-5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 485.58 g/mol, XLogP of 4.05, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(dimethylamino)-2-oxoethyl]-5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 140567601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).