N-(3,3-difluoro-5-piperazin-1-ylpentyl)-5-thiophen-2-yl-1,2-oxazole-3-carboxamide

C17H22F2N4O2S — CID 135334766

IUPACN-(3,3-difluoro-5-piperazin-1-ylpentyl)-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
SMILESO=C(NCCC(F)(F)CCN1CCNCC1)c1cc(-c2cccs2)on1
InChIInChI=1S/C17H22F2N4O2S/c18-17(19,4-8-23-9-6-20-7-10-23)3-5-21-16(24)13-12-14(25-22-13)15-2-1-11-26-15/h1-2,11-12,20H,3-10H2,(H,21,24)
InChIKeyAJZXCNBMYFYBQZ-UHFFFAOYSA-N
MW384.45 g/mol
LogP2.45
Rot. Bonds8

About N-(3,3-difluoro-5-piperazin-1-ylpentyl)-5-thiophen-2-yl-1,2-oxazole-3-carboxamide

N-(3,3-difluoro-5-piperazin-1-ylpentyl)-5-thiophen-2-yl-1,2-oxazole-3-carboxamide (PubChem CID 135334766) has the molecular formula C17H22F2N4O2S and a molecular weight of 384.45 g/mol. Its IUPAC name is N-(3,3-difluoro-5-piperazin-1-ylpentyl)-5-thiophen-2-yl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-(3,3-difluoro-5-piperazin-1-ylpentyl)-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
PubChem CID135334766
Molecular FormulaC17H22F2N4O2S
Molecular Weight384.45 g/mol
Exact Mass384.14
IUPAC NameN-(3,3-difluoro-5-piperazin-1-ylpentyl)-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
SMILESO=C(NCCC(F)(F)CCN1CCNCC1)c1cc(-c2cccs2)on1
InChIInChI=1S/C17H22F2N4O2S/c18-17(19,4-8-23-9-6-20-7-10-23)3-5-21-16(24)13-12-14(25-22-13)15-2-1-11-26-15/h1-2,11-12,20H,3-10H2,(H,21,24)
InChIKeyAJZXCNBMYFYBQZ-UHFFFAOYSA-N
XLogP2.45
TPSA70.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3,3-difluoro-5-piperazin-1-ylpentyl)-5-thiophen-2-yl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-(3,3-difluoro-5-piperazin-1-ylpentyl)-5-thiophen-2-yl-1,2-oxazole-3-carboxamide (CID 135334766) is N-(3,3-difluoro-5-piperazin-1-ylpentyl)-5-thiophen-2-yl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-(3,3-difluoro-5-piperazin-1-ylpentyl)-5-thiophen-2-yl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-(3,3-difluoro-5-piperazin-1-ylpentyl)-5-thiophen-2-yl-1,2-oxazole-3-carboxamide is O=C(NCCC(F)(F)CCN1CCNCC1)c1cc(-c2cccs2)on1.
What is the InChIKey of N-(3,3-difluoro-5-piperazin-1-ylpentyl)-5-thiophen-2-yl-1,2-oxazole-3-carboxamide?
The InChIKey is AJZXCNBMYFYBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N4O2S/c18-17(19,4-8-23-9-6-20-7-10-23)3-5-21-16(24)13-12-14(25-22-13)15-2-1-11-26-15/h1-2,11-12,20H,3-10H2,(H,21,24).
What are the key properties of N-(3,3-difluoro-5-piperazin-1-ylpentyl)-5-thiophen-2-yl-1,2-oxazole-3-carboxamide?
N-(3,3-difluoro-5-piperazin-1-ylpentyl)-5-thiophen-2-yl-1,2-oxazole-3-carboxamide has a molecular weight of 384.45 g/mol, XLogP of 2.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-difluoro-5-piperazin-1-ylpentyl)-5-thiophen-2-yl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 135334766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).