N-[2-(4-butylsulfonylpiperazin-1-yl)ethyl]-7-fluoro-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxamide

C16H26FN5O4S — CID 91960067

IUPACN-[2-(4-butylsulfonylpiperazin-1-yl)ethyl]-7-fluoro-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxamide
SMILESCCCCS(=O)(=O)N1CCN(CCNC(=O)c2nn3c(c2F)OCC3)CC1
InChIInChI=1S/C16H26FN5O4S/c1-2-3-12-27(24,25)21-8-6-20(7-9-21)5-4-18-15(23)14-13(17)16-22(19-14)10-11-26-16/h2-12H2,1H3,(H,18,23)
InChIKeyKTMMXFYLHMWHAM-UHFFFAOYSA-N
MW403.48 g/mol
LogP-0.11
Rot. Bonds8

About N-[2-(4-butylsulfonylpiperazin-1-yl)ethyl]-7-fluoro-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxamide

N-[2-(4-butylsulfonylpiperazin-1-yl)ethyl]-7-fluoro-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxamide (PubChem CID 91960067) has the molecular formula C16H26FN5O4S and a molecular weight of 403.48 g/mol. Its IUPAC name is N-[2-(4-butylsulfonylpiperazin-1-yl)ethyl]-7-fluoro-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxamide.

Molecular Properties

Compound NameN-[2-(4-butylsulfonylpiperazin-1-yl)ethyl]-7-fluoro-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxamide
PubChem CID91960067
Molecular FormulaC16H26FN5O4S
Molecular Weight403.48 g/mol
Exact Mass403.17
IUPAC NameN-[2-(4-butylsulfonylpiperazin-1-yl)ethyl]-7-fluoro-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxamide
SMILESCCCCS(=O)(=O)N1CCN(CCNC(=O)c2nn3c(c2F)OCC3)CC1
InChIInChI=1S/C16H26FN5O4S/c1-2-3-12-27(24,25)21-8-6-20(7-9-21)5-4-18-15(23)14-13(17)16-22(19-14)10-11-26-16/h2-12H2,1H3,(H,18,23)
InChIKeyKTMMXFYLHMWHAM-UHFFFAOYSA-N
XLogP-0.11
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

CID 91960053
CID 91960053
CID 91960056
CID 91960056
CID 91960058
CID 91960058
CID 91960065
CID 91960065
CID 91960066
CID 91960066
CID 91960073
CID 91960073
CID 91960074
CID 91960074
CID 91960075
CID 91960075
CID 91960077
CID 91960077
CID 91960078
CID 91960078
CID 91960079
CID 91960079
CID 91960083
CID 91960083

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-butylsulfonylpiperazin-1-yl)ethyl]-7-fluoro-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxamide?
The IUPAC name of N-[2-(4-butylsulfonylpiperazin-1-yl)ethyl]-7-fluoro-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxamide (CID 91960067) is N-[2-(4-butylsulfonylpiperazin-1-yl)ethyl]-7-fluoro-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxamide.
What is the SMILES notation for N-[2-(4-butylsulfonylpiperazin-1-yl)ethyl]-7-fluoro-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxamide?
The canonical SMILES for N-[2-(4-butylsulfonylpiperazin-1-yl)ethyl]-7-fluoro-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxamide is CCCCS(=O)(=O)N1CCN(CCNC(=O)c2nn3c(c2F)OCC3)CC1.
What is the InChIKey of N-[2-(4-butylsulfonylpiperazin-1-yl)ethyl]-7-fluoro-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxamide?
The InChIKey is KTMMXFYLHMWHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26FN5O4S/c1-2-3-12-27(24,25)21-8-6-20(7-9-21)5-4-18-15(23)14-13(17)16-22(19-14)10-11-26-16/h2-12H2,1H3,(H,18,23).
What are the key properties of N-[2-(4-butylsulfonylpiperazin-1-yl)ethyl]-7-fluoro-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxamide?
N-[2-(4-butylsulfonylpiperazin-1-yl)ethyl]-7-fluoro-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxamide has a molecular weight of 403.48 g/mol, XLogP of -0.11, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-butylsulfonylpiperazin-1-yl)ethyl]-7-fluoro-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxamide is sourced from PubChem (CID 91960067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).