N-[5-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazine-1-carbonyl]-4-methylthiophen-2-yl]-3-fluorobenzamide

C23H25FN4O3S — CID 60508472

IUPACN-[5-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazine-1-carbonyl]-4-methylthiophen-2-yl]-3-fluorobenzamide
SMILESCc1cc(NC(=O)c2cccc(F)c2)sc1C(=O)N1CCN(Cc2c(C)noc2C)CC1
InChIInChI=1S/C23H25FN4O3S/c1-14-11-20(25-22(29)17-5-4-6-18(24)12-17)32-21(14)23(30)28-9-7-27(8-10-28)13-19-15(2)26-31-16(19)3/h4-6,11-12H,7-10,13H2,1-3H3,(H,25,29)
InChIKeyDZEAVALTZPXBOF-UHFFFAOYSA-N
MW456.54 g/mol
LogP4.01
Rot. Bonds5

About N-[5-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazine-1-carbonyl]-4-methylthiophen-2-yl]-3-fluorobenzamide

N-[5-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazine-1-carbonyl]-4-methylthiophen-2-yl]-3-fluorobenzamide (PubChem CID 60508472) has the molecular formula C23H25FN4O3S and a molecular weight of 456.54 g/mol. Its IUPAC name is N-[5-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazine-1-carbonyl]-4-methylthiophen-2-yl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[5-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazine-1-carbonyl]-4-methylthiophen-2-yl]-3-fluorobenzamide
PubChem CID60508472
Molecular FormulaC23H25FN4O3S
Molecular Weight456.54 g/mol
Exact Mass456.16
IUPAC NameN-[5-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazine-1-carbonyl]-4-methylthiophen-2-yl]-3-fluorobenzamide
SMILESCc1cc(NC(=O)c2cccc(F)c2)sc1C(=O)N1CCN(Cc2c(C)noc2C)CC1
InChIInChI=1S/C23H25FN4O3S/c1-14-11-20(25-22(29)17-5-4-6-18(24)12-17)32-21(14)23(30)28-9-7-27(8-10-28)13-19-15(2)26-31-16(19)3/h4-6,11-12H,7-10,13H2,1-3H3,(H,25,29)
InChIKeyDZEAVALTZPXBOF-UHFFFAOYSA-N
XLogP4.01
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazine-1-carbonyl]-4-methylthiophen-2-yl]-3-fluorobenzamide?
The IUPAC name of N-[5-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazine-1-carbonyl]-4-methylthiophen-2-yl]-3-fluorobenzamide (CID 60508472) is N-[5-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazine-1-carbonyl]-4-methylthiophen-2-yl]-3-fluorobenzamide.
What is the SMILES notation for N-[5-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazine-1-carbonyl]-4-methylthiophen-2-yl]-3-fluorobenzamide?
The canonical SMILES for N-[5-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazine-1-carbonyl]-4-methylthiophen-2-yl]-3-fluorobenzamide is Cc1cc(NC(=O)c2cccc(F)c2)sc1C(=O)N1CCN(Cc2c(C)noc2C)CC1.
What is the InChIKey of N-[5-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazine-1-carbonyl]-4-methylthiophen-2-yl]-3-fluorobenzamide?
The InChIKey is DZEAVALTZPXBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O3S/c1-14-11-20(25-22(29)17-5-4-6-18(24)12-17)32-21(14)23(30)28-9-7-27(8-10-28)13-19-15(2)26-31-16(19)3/h4-6,11-12H,7-10,13H2,1-3H3,(H,25,29).
What are the key properties of N-[5-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazine-1-carbonyl]-4-methylthiophen-2-yl]-3-fluorobenzamide?
N-[5-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazine-1-carbonyl]-4-methylthiophen-2-yl]-3-fluorobenzamide has a molecular weight of 456.54 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazine-1-carbonyl]-4-methylthiophen-2-yl]-3-fluorobenzamide is sourced from PubChem (CID 60508472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).