3-(N-[2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetyl]anilino)propanamide

C25H21FN4O2S — CID 24527121

IUPAC3-(N-[2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetyl]anilino)propanamide
SMILESNC(=O)CCN(C(=O)CSc1nnc(-c2ccc(F)cc2)c2ccccc12)c1ccccc1
InChIInChI=1S/C25H21FN4O2S/c26-18-12-10-17(11-13-18)24-20-8-4-5-9-21(20)25(29-28-24)33-16-23(32)30(15-14-22(27)31)19-6-2-1-3-7-19/h1-13H,14-16H2,(H2,27,31)
InChIKeyWBXDINSRHWTRQX-UHFFFAOYSA-N
MW460.53 g/mol
LogP4.44
Rot. Bonds8

About 3-(N-[2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetyl]anilino)propanamide

3-(N-[2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetyl]anilino)propanamide (PubChem CID 24527121) has the molecular formula C25H21FN4O2S and a molecular weight of 460.53 g/mol. Its IUPAC name is 3-(N-[2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetyl]anilino)propanamide.

Molecular Properties

Compound Name3-(N-[2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetyl]anilino)propanamide
PubChem CID24527121
Molecular FormulaC25H21FN4O2S
Molecular Weight460.53 g/mol
Exact Mass460.14
IUPAC Name3-(N-[2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetyl]anilino)propanamide
SMILESNC(=O)CCN(C(=O)CSc1nnc(-c2ccc(F)cc2)c2ccccc12)c1ccccc1
InChIInChI=1S/C25H21FN4O2S/c26-18-12-10-17(11-13-18)24-20-8-4-5-9-21(20)25(29-28-24)33-16-23(32)30(15-14-22(27)31)19-6-2-1-3-7-19/h1-13H,14-16H2,(H2,27,31)
InChIKeyWBXDINSRHWTRQX-UHFFFAOYSA-N
XLogP4.44
TPSA89.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-cyanoethyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-phenylacetamide
CID 6409017
2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
CID 6411346
3-(N-[2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetyl]anilino)propanamide
CID 27354310
N-cyclopropyl-N-ethyl-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide
CID 39522568
3-(N-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-fluoroanilino)propanamide
CID 27310160
2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-prop-2-enylacetamide
CID 6412092
N-tert-butyl-2-[[2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetyl]-methylamino]acetamide
CID 34667199
2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 8023932
N-(3,5-difluorophenyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide
CID 24567628
3-(N-[2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylacetyl]anilino)propanamide
CID 24585303
3-(N-[2-(2-chlorophenyl)sulfanylacetyl]anilino)propanamide
CID 27312033
2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-1-(2,4,5-trimethylphenyl)ethanone
CID 6411716

Frequently Asked Questions

What is the IUPAC name of 3-(N-[2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetyl]anilino)propanamide?
The IUPAC name of 3-(N-[2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetyl]anilino)propanamide (CID 24527121) is 3-(N-[2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetyl]anilino)propanamide.
What is the SMILES notation for 3-(N-[2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetyl]anilino)propanamide?
The canonical SMILES for 3-(N-[2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetyl]anilino)propanamide is NC(=O)CCN(C(=O)CSc1nnc(-c2ccc(F)cc2)c2ccccc12)c1ccccc1.
What is the InChIKey of 3-(N-[2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetyl]anilino)propanamide?
The InChIKey is WBXDINSRHWTRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O2S/c26-18-12-10-17(11-13-18)24-20-8-4-5-9-21(20)25(29-28-24)33-16-23(32)30(15-14-22(27)31)19-6-2-1-3-7-19/h1-13H,14-16H2,(H2,27,31).
What are the key properties of 3-(N-[2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetyl]anilino)propanamide?
3-(N-[2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetyl]anilino)propanamide has a molecular weight of 460.53 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-[2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetyl]anilino)propanamide is sourced from PubChem (CID 24527121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).