N-tert-butyl-2-[[2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetyl]-methylamino]acetamide

C23H25FN4O2S — CID 34667199

IUPACN-tert-butyl-2-[[2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetyl]-methylamino]acetamide
SMILESCN(CC(=O)NC(C)(C)C)C(=O)CSc1nnc(-c2ccc(F)cc2)c2ccccc12
InChIInChI=1S/C23H25FN4O2S/c1-23(2,3)25-19(29)13-28(4)20(30)14-31-22-18-8-6-5-7-17(18)21(26-27-22)15-9-11-16(24)12-10-15/h5-12H,13-14H2,1-4H3,(H,25,29)
InChIKeyWULNPGOVGJDIGD-UHFFFAOYSA-N
MW440.54 g/mol
LogP3.90
Rot. Bonds6

About N-tert-butyl-2-[[2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetyl]-methylamino]acetamide

N-tert-butyl-2-[[2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetyl]-methylamino]acetamide (PubChem CID 34667199) has the molecular formula C23H25FN4O2S and a molecular weight of 440.54 g/mol. Its IUPAC name is N-tert-butyl-2-[[2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetyl]-methylamino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetyl]-methylamino]acetamide
PubChem CID34667199
Molecular FormulaC23H25FN4O2S
Molecular Weight440.54 g/mol
Exact Mass440.17
IUPAC NameN-tert-butyl-2-[[2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetyl]-methylamino]acetamide
SMILESCN(CC(=O)NC(C)(C)C)C(=O)CSc1nnc(-c2ccc(F)cc2)c2ccccc12
InChIInChI=1S/C23H25FN4O2S/c1-23(2,3)25-19(29)13-28(4)20(30)14-31-22-18-8-6-5-7-17(18)21(26-27-22)15-9-11-16(24)12-10-15/h5-12H,13-14H2,1-4H3,(H,25,29)
InChIKeyWULNPGOVGJDIGD-UHFFFAOYSA-N
XLogP3.90
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-tert-butyl-2-[4-[2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetyl]piperazin-1-yl]acetamide
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2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
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2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 8023932
N-cyclopropyl-N-ethyl-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide
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N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-methylacetamide
CID 25340528
2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide
CID 6415024
3-(N-[2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetyl]anilino)propanamide
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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetyl]-methylamino]acetamide?
The IUPAC name of N-tert-butyl-2-[[2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetyl]-methylamino]acetamide (CID 34667199) is N-tert-butyl-2-[[2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetyl]-methylamino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetyl]-methylamino]acetamide?
The canonical SMILES for N-tert-butyl-2-[[2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetyl]-methylamino]acetamide is CN(CC(=O)NC(C)(C)C)C(=O)CSc1nnc(-c2ccc(F)cc2)c2ccccc12.
What is the InChIKey of N-tert-butyl-2-[[2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetyl]-methylamino]acetamide?
The InChIKey is WULNPGOVGJDIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O2S/c1-23(2,3)25-19(29)13-28(4)20(30)14-31-22-18-8-6-5-7-17(18)21(26-27-22)15-9-11-16(24)12-10-15/h5-12H,13-14H2,1-4H3,(H,25,29).
What are the key properties of N-tert-butyl-2-[[2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetyl]-methylamino]acetamide?
N-tert-butyl-2-[[2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetyl]-methylamino]acetamide has a molecular weight of 440.54 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetyl]-methylamino]acetamide is sourced from PubChem (CID 34667199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).