N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide

C17H21FN4O2S — CID 86916148

IUPACN-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide
SMILESCOc1ccc(C(C)NC(=O)N2CCN(c3nccs3)CC2)cc1F
InChIInChI=1S/C17H21FN4O2S/c1-12(13-3-4-15(24-2)14(18)11-13)20-16(23)21-6-8-22(9-7-21)17-19-5-10-25-17/h3-5,10-12H,6-9H2,1-2H3,(H,20,23)
InChIKeyYLLUXNJJMPUYCP-UHFFFAOYSA-N
MW364.45 g/mol
LogP2.88
Rot. Bonds4

About N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide

N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide (PubChem CID 86916148) has the molecular formula C17H21FN4O2S and a molecular weight of 364.45 g/mol. Its IUPAC name is N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide
PubChem CID86916148
Molecular FormulaC17H21FN4O2S
Molecular Weight364.45 g/mol
Exact Mass364.14
IUPAC NameN-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide
SMILESCOc1ccc(C(C)NC(=O)N2CCN(c3nccs3)CC2)cc1F
InChIInChI=1S/C17H21FN4O2S/c1-12(13-3-4-15(24-2)14(18)11-13)20-16(23)21-6-8-22(9-7-21)17-19-5-10-25-17/h3-5,10-12H,6-9H2,1-2H3,(H,20,23)
InChIKeyYLLUXNJJMPUYCP-UHFFFAOYSA-N
XLogP2.88
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide?
The IUPAC name of N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide (CID 86916148) is N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide?
The canonical SMILES for N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide is COc1ccc(C(C)NC(=O)N2CCN(c3nccs3)CC2)cc1F.
What is the InChIKey of N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide?
The InChIKey is YLLUXNJJMPUYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O2S/c1-12(13-3-4-15(24-2)14(18)11-13)20-16(23)21-6-8-22(9-7-21)17-19-5-10-25-17/h3-5,10-12H,6-9H2,1-2H3,(H,20,23).
What are the key properties of N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide?
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide has a molecular weight of 364.45 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide is sourced from PubChem (CID 86916148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).