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

C26H30FN5O2S — CID 39949088

IUPACN-tert-butyl-2-[4-[2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetyl]piperazin-1-yl]acetamide
SMILESCC(C)(C)NC(=O)CN1CCN(C(=O)CSc2nnc(-c3ccc(F)cc3)c3ccccc23)CC1
InChIInChI=1S/C26H30FN5O2S/c1-26(2,3)28-22(33)16-31-12-14-32(15-13-31)23(34)17-35-25-21-7-5-4-6-20(21)24(29-30-25)18-8-10-19(27)11-9-18/h4-11H,12-17H2,1-3H3,(H,28,33)
InChIKeyDKKQQNBPUIJMQV-UHFFFAOYSA-N
MW495.62 g/mol
LogP3.59
Rot. Bonds6

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

N-tert-butyl-2-[4-[2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetyl]piperazin-1-yl]acetamide (PubChem CID 39949088) has the molecular formula C26H30FN5O2S and a molecular weight of 495.62 g/mol. Its IUPAC name is N-tert-butyl-2-[4-[2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[4-[2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetyl]piperazin-1-yl]acetamide
PubChem CID39949088
Molecular FormulaC26H30FN5O2S
Molecular Weight495.62 g/mol
Exact Mass495.21
IUPAC NameN-tert-butyl-2-[4-[2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetyl]piperazin-1-yl]acetamide
SMILESCC(C)(C)NC(=O)CN1CCN(C(=O)CSc2nnc(-c3ccc(F)cc3)c3ccccc23)CC1
InChIInChI=1S/C26H30FN5O2S/c1-26(2,3)28-22(33)16-31-12-14-32(15-13-31)23(34)17-35-25-21-7-5-4-6-20(21)24(29-30-25)18-8-10-19(27)11-9-18/h4-11H,12-17H2,1-3H3,(H,28,33)
InChIKeyDKKQQNBPUIJMQV-UHFFFAOYSA-N
XLogP3.59
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
N-tert-butyl-2-[4-(2-pyridin-2-ylsulfanylacetyl)piperazin-1-yl]acetamide
CID 24576501
2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 7296297
1-[(2S)-2-ethylpiperidin-1-yl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylethanone
CID 7296351
2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
CID 6411346
2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide
CID 6415024
N-cyclopropyl-N-ethyl-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide
CID 39522568
2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone
CID 31959986
2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 3266954
N-methyl-2-(4-phenylphthalazin-1-yl)sulfanylacetamide
CID 7580453

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-[2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetyl]piperazin-1-yl]acetamide?
The IUPAC name of N-tert-butyl-2-[4-[2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetyl]piperazin-1-yl]acetamide (CID 39949088) is N-tert-butyl-2-[4-[2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[4-[2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[4-[2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetyl]piperazin-1-yl]acetamide is CC(C)(C)NC(=O)CN1CCN(C(=O)CSc2nnc(-c3ccc(F)cc3)c3ccccc23)CC1.
What is the InChIKey of N-tert-butyl-2-[4-[2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetyl]piperazin-1-yl]acetamide?
The InChIKey is DKKQQNBPUIJMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O2S/c1-26(2,3)28-22(33)16-31-12-14-32(15-13-31)23(34)17-35-25-21-7-5-4-6-20(21)24(29-30-25)18-8-10-19(27)11-9-18/h4-11H,12-17H2,1-3H3,(H,28,33).
What are the key properties of N-tert-butyl-2-[4-[2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetyl]piperazin-1-yl]acetamide?
N-tert-butyl-2-[4-[2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetyl]piperazin-1-yl]acetamide has a molecular weight of 495.62 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[4-[2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 39949088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).