N-[(5-cyclopropyl-1-methylpyrazol-3-yl)methyl]-2-(4-fluorophenyl)sulfanyl-N-(furan-2-ylmethyl)acetamide

C21H22FN3O2S — CID 86266450

IUPACN-[(5-cyclopropyl-1-methylpyrazol-3-yl)methyl]-2-(4-fluorophenyl)sulfanyl-N-(furan-2-ylmethyl)acetamide
SMILESCn1nc(CN(Cc2ccco2)C(=O)CSc2ccc(F)cc2)cc1C1CC1
InChIInChI=1S/C21H22FN3O2S/c1-24-20(15-4-5-15)11-17(23-24)12-25(13-18-3-2-10-27-18)21(26)14-28-19-8-6-16(22)7-9-19/h2-3,6-11,15H,4-5,12-14H2,1H3
InChIKeyKZNVOADXSHTMBM-UHFFFAOYSA-N
MW399.49 g/mol
LogP4.35
Rot. Bonds8

About N-[(5-cyclopropyl-1-methylpyrazol-3-yl)methyl]-2-(4-fluorophenyl)sulfanyl-N-(furan-2-ylmethyl)acetamide

N-[(5-cyclopropyl-1-methylpyrazol-3-yl)methyl]-2-(4-fluorophenyl)sulfanyl-N-(furan-2-ylmethyl)acetamide (PubChem CID 86266450) has the molecular formula C21H22FN3O2S and a molecular weight of 399.49 g/mol. Its IUPAC name is N-[(5-cyclopropyl-1-methylpyrazol-3-yl)methyl]-2-(4-fluorophenyl)sulfanyl-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-[(5-cyclopropyl-1-methylpyrazol-3-yl)methyl]-2-(4-fluorophenyl)sulfanyl-N-(furan-2-ylmethyl)acetamide
PubChem CID86266450
Molecular FormulaC21H22FN3O2S
Molecular Weight399.49 g/mol
Exact Mass399.14
IUPAC NameN-[(5-cyclopropyl-1-methylpyrazol-3-yl)methyl]-2-(4-fluorophenyl)sulfanyl-N-(furan-2-ylmethyl)acetamide
SMILESCn1nc(CN(Cc2ccco2)C(=O)CSc2ccc(F)cc2)cc1C1CC1
InChIInChI=1S/C21H22FN3O2S/c1-24-20(15-4-5-15)11-17(23-24)12-25(13-18-3-2-10-27-18)21(26)14-28-19-8-6-16(22)7-9-19/h2-3,6-11,15H,4-5,12-14H2,1H3
InChIKeyKZNVOADXSHTMBM-UHFFFAOYSA-N
XLogP4.35
TPSA51.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5-cyclopropyl-1-methylpyrazol-3-yl)methyl]-2-(4-fluorophenyl)sulfanyl-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of N-[(5-cyclopropyl-1-methylpyrazol-3-yl)methyl]-2-(4-fluorophenyl)sulfanyl-N-(furan-2-ylmethyl)acetamide (CID 86266450) is N-[(5-cyclopropyl-1-methylpyrazol-3-yl)methyl]-2-(4-fluorophenyl)sulfanyl-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for N-[(5-cyclopropyl-1-methylpyrazol-3-yl)methyl]-2-(4-fluorophenyl)sulfanyl-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for N-[(5-cyclopropyl-1-methylpyrazol-3-yl)methyl]-2-(4-fluorophenyl)sulfanyl-N-(furan-2-ylmethyl)acetamide is Cn1nc(CN(Cc2ccco2)C(=O)CSc2ccc(F)cc2)cc1C1CC1.
What is the InChIKey of N-[(5-cyclopropyl-1-methylpyrazol-3-yl)methyl]-2-(4-fluorophenyl)sulfanyl-N-(furan-2-ylmethyl)acetamide?
The InChIKey is KZNVOADXSHTMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2S/c1-24-20(15-4-5-15)11-17(23-24)12-25(13-18-3-2-10-27-18)21(26)14-28-19-8-6-16(22)7-9-19/h2-3,6-11,15H,4-5,12-14H2,1H3.
What are the key properties of N-[(5-cyclopropyl-1-methylpyrazol-3-yl)methyl]-2-(4-fluorophenyl)sulfanyl-N-(furan-2-ylmethyl)acetamide?
N-[(5-cyclopropyl-1-methylpyrazol-3-yl)methyl]-2-(4-fluorophenyl)sulfanyl-N-(furan-2-ylmethyl)acetamide has a molecular weight of 399.49 g/mol, XLogP of 4.35, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-cyclopropyl-1-methylpyrazol-3-yl)methyl]-2-(4-fluorophenyl)sulfanyl-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 86266450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).