N-(4-fluorophenyl)-2-[2-[[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]amino]-2-oxoethyl]sulfanylacetamide

C18H17FN4O2S2 — CID 56555552

IUPACN-(4-fluorophenyl)-2-[2-[[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]amino]-2-oxoethyl]sulfanylacetamide
SMILESCc1ccc(-c2cc(NC(=O)CSCC(=O)Nc3ccc(F)cc3)n[nH]2)s1
InChIInChI=1S/C18H17FN4O2S2/c1-11-2-7-15(27-11)14-8-16(23-22-14)21-18(25)10-26-9-17(24)20-13-5-3-12(19)4-6-13/h2-8H,9-10H2,1H3,(H,20,24)(H2,21,22,23,25)
InChIKeyDUNLCRXDMWRTJX-UHFFFAOYSA-N
MW404.49 g/mol
LogP3.90
Rot. Bonds7

About N-(4-fluorophenyl)-2-[2-[[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]amino]-2-oxoethyl]sulfanylacetamide

N-(4-fluorophenyl)-2-[2-[[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]amino]-2-oxoethyl]sulfanylacetamide (PubChem CID 56555552) has the molecular formula C18H17FN4O2S2 and a molecular weight of 404.49 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[2-[[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]amino]-2-oxoethyl]sulfanylacetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[2-[[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]amino]-2-oxoethyl]sulfanylacetamide
PubChem CID56555552
Molecular FormulaC18H17FN4O2S2
Molecular Weight404.49 g/mol
Exact Mass404.08
IUPAC NameN-(4-fluorophenyl)-2-[2-[[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]amino]-2-oxoethyl]sulfanylacetamide
SMILESCc1ccc(-c2cc(NC(=O)CSCC(=O)Nc3ccc(F)cc3)n[nH]2)s1
InChIInChI=1S/C18H17FN4O2S2/c1-11-2-7-15(27-11)14-8-16(23-22-14)21-18(25)10-26-9-17(24)20-13-5-3-12(19)4-6-13/h2-8H,9-10H2,1H3,(H,20,24)(H2,21,22,23,25)
InChIKeyDUNLCRXDMWRTJX-UHFFFAOYSA-N
XLogP3.90
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[2-[[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]amino]-2-oxoethyl]sulfanylacetamide?
The IUPAC name of N-(4-fluorophenyl)-2-[2-[[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]amino]-2-oxoethyl]sulfanylacetamide (CID 56555552) is N-(4-fluorophenyl)-2-[2-[[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]amino]-2-oxoethyl]sulfanylacetamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[2-[[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]amino]-2-oxoethyl]sulfanylacetamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[2-[[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]amino]-2-oxoethyl]sulfanylacetamide is Cc1ccc(-c2cc(NC(=O)CSCC(=O)Nc3ccc(F)cc3)n[nH]2)s1.
What is the InChIKey of N-(4-fluorophenyl)-2-[2-[[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]amino]-2-oxoethyl]sulfanylacetamide?
The InChIKey is DUNLCRXDMWRTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O2S2/c1-11-2-7-15(27-11)14-8-16(23-22-14)21-18(25)10-26-9-17(24)20-13-5-3-12(19)4-6-13/h2-8H,9-10H2,1H3,(H,20,24)(H2,21,22,23,25).
What are the key properties of N-(4-fluorophenyl)-2-[2-[[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]amino]-2-oxoethyl]sulfanylacetamide?
N-(4-fluorophenyl)-2-[2-[[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]amino]-2-oxoethyl]sulfanylacetamide has a molecular weight of 404.49 g/mol, XLogP of 3.90, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[2-[[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]amino]-2-oxoethyl]sulfanylacetamide is sourced from PubChem (CID 56555552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).