N-[5-[(3-amino-3-oxopropyl)carbamoyl]-2-fluorophenyl]-2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide

C22H20F2N4O3S — CID 166194798

IUPACN-[5-[(3-amino-3-oxopropyl)carbamoyl]-2-fluorophenyl]-2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(Cc2ccc(F)cc2)sc1C(=O)Nc1cc(C(=O)NCCC(N)=O)ccc1F
InChIInChI=1S/C22H20F2N4O3S/c1-12-20(32-19(27-12)10-13-2-5-15(23)6-3-13)22(31)28-17-11-14(4-7-16(17)24)21(30)26-9-8-18(25)29/h2-7,11H,8-10H2,1H3,(H2,25,29)(H,26,30)(H,28,31)
InChIKeyMPOIOQTWIUTPPN-UHFFFAOYSA-N
MW458.49 g/mol
LogP3.18
Rot. Bonds8

About N-[5-[(3-amino-3-oxopropyl)carbamoyl]-2-fluorophenyl]-2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide

N-[5-[(3-amino-3-oxopropyl)carbamoyl]-2-fluorophenyl]-2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 166194798) has the molecular formula C22H20F2N4O3S and a molecular weight of 458.49 g/mol. Its IUPAC name is N-[5-[(3-amino-3-oxopropyl)carbamoyl]-2-fluorophenyl]-2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-[(3-amino-3-oxopropyl)carbamoyl]-2-fluorophenyl]-2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID166194798
Molecular FormulaC22H20F2N4O3S
Molecular Weight458.49 g/mol
Exact Mass458.12
IUPAC NameN-[5-[(3-amino-3-oxopropyl)carbamoyl]-2-fluorophenyl]-2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(Cc2ccc(F)cc2)sc1C(=O)Nc1cc(C(=O)NCCC(N)=O)ccc1F
InChIInChI=1S/C22H20F2N4O3S/c1-12-20(32-19(27-12)10-13-2-5-15(23)6-3-13)22(31)28-17-11-14(4-7-16(17)24)21(30)26-9-8-18(25)29/h2-7,11H,8-10H2,1H3,(H2,25,29)(H,26,30)(H,28,31)
InChIKeyMPOIOQTWIUTPPN-UHFFFAOYSA-N
XLogP3.18
TPSA114.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 47183801
N-[2-(3-fluorophenyl)ethyl]-2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 39947640
N-(5-carbamoyl-1,3-thiazol-2-yl)-2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 78869889
N-(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)-2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 55670322
2-[(4-fluorophenyl)methyl]-4-methyl-N-[4-(2-methylpropanoylamino)phenyl]-1,3-thiazole-5-carboxamide
CID 55650082
3-[[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-4-methylbenzoic acid
CID 108801089
2-benzyl-4-methyl-N-[2-methyl-4-(methylcarbamoyl)phenyl]-1,3-thiazole-5-carboxamide
CID 55705154
N-(1-amino-2-methylpropan-2-yl)-2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide;dihydrochloride
CID 119521585
2-[[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-2-methylpropanoic acid
CID 119187590
2-[(4-fluorophenyl)methyl]-N-[3-(2-methoxyethoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 55878596
2-[(4-fluorophenyl)methyl]-4-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1,3-thiazole-5-carboxamide
CID 55720303
2-[(4-fluorophenyl)methyl]-4-methyl-N-[2-(2-nitroanilino)ethyl]-1,3-thiazole-5-carboxamide
CID 39945391

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3-amino-3-oxopropyl)carbamoyl]-2-fluorophenyl]-2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[5-[(3-amino-3-oxopropyl)carbamoyl]-2-fluorophenyl]-2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 166194798) is N-[5-[(3-amino-3-oxopropyl)carbamoyl]-2-fluorophenyl]-2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[5-[(3-amino-3-oxopropyl)carbamoyl]-2-fluorophenyl]-2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[5-[(3-amino-3-oxopropyl)carbamoyl]-2-fluorophenyl]-2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide is Cc1nc(Cc2ccc(F)cc2)sc1C(=O)Nc1cc(C(=O)NCCC(N)=O)ccc1F.
What is the InChIKey of N-[5-[(3-amino-3-oxopropyl)carbamoyl]-2-fluorophenyl]-2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is MPOIOQTWIUTPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4O3S/c1-12-20(32-19(27-12)10-13-2-5-15(23)6-3-13)22(31)28-17-11-14(4-7-16(17)24)21(30)26-9-8-18(25)29/h2-7,11H,8-10H2,1H3,(H2,25,29)(H,26,30)(H,28,31).
What are the key properties of N-[5-[(3-amino-3-oxopropyl)carbamoyl]-2-fluorophenyl]-2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
N-[5-[(3-amino-3-oxopropyl)carbamoyl]-2-fluorophenyl]-2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 458.49 g/mol, XLogP of 3.18, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3-amino-3-oxopropyl)carbamoyl]-2-fluorophenyl]-2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 166194798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).