N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide

C25H26FN3OS — CID 98298238

IUPACN-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide
SMILESC[C@@H](NC(=O)CSc1nnc(-c2ccc(F)cc2)c2ccccc12)[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C25H26FN3OS/c1-15(22-13-16-6-7-18(22)12-16)27-23(30)14-31-25-21-5-3-2-4-20(21)24(28-29-25)17-8-10-19(26)11-9-17/h2-5,8-11,15-16,18,22H,6-7,12-14H2,1H3,(H,27,30)/t15-,16+,18+,22+/m1/s1
InChIKeyAEOILEPKDWLZRG-NTPFDHPUSA-N
MW435.57 g/mol
LogP5.47
Rot. Bonds6

About N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide

N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide (PubChem CID 98298238) has the molecular formula C25H26FN3OS and a molecular weight of 435.57 g/mol. Its IUPAC name is N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide
PubChem CID98298238
Molecular FormulaC25H26FN3OS
Molecular Weight435.57 g/mol
Exact Mass435.18
IUPAC NameN-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide
SMILESC[C@@H](NC(=O)CSc1nnc(-c2ccc(F)cc2)c2ccccc12)[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C25H26FN3OS/c1-15(22-13-16-6-7-18(22)12-16)27-23(30)14-31-25-21-5-3-2-4-20(21)24(28-29-25)17-8-10-19(26)11-9-17/h2-5,8-11,15-16,18,22H,6-7,12-14H2,1H3,(H,27,30)/t15-,16+,18+,22+/m1/s1
InChIKeyAEOILEPKDWLZRG-NTPFDHPUSA-N
XLogP5.47
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.57
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-[(1R)-1-phenylethyl]acetamide
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N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]acetamide
CID 98292521
2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide
CID 6415024
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]acetamide
CID 98287953
2-[2-[[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 50930546
N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 98291617
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(4-fluorophenoxy)acetamide
CID 3878614
N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 98306402
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide
CID 5114597
2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]acetamide
CID 2401090
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 136689166

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide?
The IUPAC name of N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide (CID 98298238) is N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide.
What is the SMILES notation for N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide?
The canonical SMILES for N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide is C[C@@H](NC(=O)CSc1nnc(-c2ccc(F)cc2)c2ccccc12)[C@@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide?
The InChIKey is AEOILEPKDWLZRG-NTPFDHPUSA-N. The full InChI is InChI=1S/C25H26FN3OS/c1-15(22-13-16-6-7-18(22)12-16)27-23(30)14-31-25-21-5-3-2-4-20(21)24(28-29-25)17-8-10-19(26)11-9-17/h2-5,8-11,15-16,18,22H,6-7,12-14H2,1H3,(H,27,30)/t15-,16+,18+,22+/m1/s1.
What are the key properties of N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide?
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide has a molecular weight of 435.57 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide is sourced from PubChem (CID 98298238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).