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

C20H17ClFN3O2S — CID 99163895

IUPACN-(3-amino-3-oxopropyl)-2-(3-chlorophenyl)-N-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2cccc(Cl)c2)sc1C(=O)N(CCC(N)=O)c1ccc(F)cc1
InChIInChI=1S/C20H17ClFN3O2S/c1-12-18(28-19(24-12)13-3-2-4-14(21)11-13)20(27)25(10-9-17(23)26)16-7-5-15(22)6-8-16/h2-8,11H,9-10H2,1H3,(H2,23,26)
InChIKeyPJFYJUWIXLMEER-UHFFFAOYSA-N
MW417.89 g/mol
LogP4.43
Rot. Bonds6

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

N-(3-amino-3-oxopropyl)-2-(3-chlorophenyl)-N-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 99163895) has the molecular formula C20H17ClFN3O2S and a molecular weight of 417.89 g/mol. Its IUPAC name is N-(3-amino-3-oxopropyl)-2-(3-chlorophenyl)-N-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-amino-3-oxopropyl)-2-(3-chlorophenyl)-N-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID99163895
Molecular FormulaC20H17ClFN3O2S
Molecular Weight417.89 g/mol
Exact Mass417.07
IUPAC NameN-(3-amino-3-oxopropyl)-2-(3-chlorophenyl)-N-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2cccc(Cl)c2)sc1C(=O)N(CCC(N)=O)c1ccc(F)cc1
InChIInChI=1S/C20H17ClFN3O2S/c1-12-18(28-19(24-12)13-3-2-4-14(21)11-13)20(27)25(10-9-17(23)26)16-7-5-15(22)6-8-16/h2-8,11H,9-10H2,1H3,(H2,23,26)
InChIKeyPJFYJUWIXLMEER-UHFFFAOYSA-N
XLogP4.43
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.89
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-oxopropyl)-2-(3-chlorophenyl)-N-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(3-amino-3-oxopropyl)-2-(3-chlorophenyl)-N-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide (CID 99163895) is N-(3-amino-3-oxopropyl)-2-(3-chlorophenyl)-N-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(3-amino-3-oxopropyl)-2-(3-chlorophenyl)-N-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(3-amino-3-oxopropyl)-2-(3-chlorophenyl)-N-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide is Cc1nc(-c2cccc(Cl)c2)sc1C(=O)N(CCC(N)=O)c1ccc(F)cc1.
What is the InChIKey of N-(3-amino-3-oxopropyl)-2-(3-chlorophenyl)-N-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is PJFYJUWIXLMEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN3O2S/c1-12-18(28-19(24-12)13-3-2-4-14(21)11-13)20(27)25(10-9-17(23)26)16-7-5-15(22)6-8-16/h2-8,11H,9-10H2,1H3,(H2,23,26).
What are the key properties of N-(3-amino-3-oxopropyl)-2-(3-chlorophenyl)-N-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide?
N-(3-amino-3-oxopropyl)-2-(3-chlorophenyl)-N-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 417.89 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-oxopropyl)-2-(3-chlorophenyl)-N-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 99163895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).