N-(2,5-difluorophenyl)-2-[4-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide

C22H20F3N5OS — CID 50843633

IUPACN-(2,5-difluorophenyl)-2-[4-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nccc(N2CCN(c3ccc(F)cc3)CC2)n1)Nc1cc(F)ccc1F
InChIInChI=1S/C22H20F3N5OS/c23-15-1-4-17(5-2-15)29-9-11-30(12-10-29)20-7-8-26-22(28-20)32-14-21(31)27-19-13-16(24)3-6-18(19)25/h1-8,13H,9-12,14H2,(H,27,31)
InChIKeyCJMUSUJLLTVCTF-UHFFFAOYSA-N
MW459.50 g/mol
LogP3.95
Rot. Bonds6

About N-(2,5-difluorophenyl)-2-[4-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide

N-(2,5-difluorophenyl)-2-[4-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide (PubChem CID 50843633) has the molecular formula C22H20F3N5OS and a molecular weight of 459.50 g/mol. Its IUPAC name is N-(2,5-difluorophenyl)-2-[4-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2,5-difluorophenyl)-2-[4-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
PubChem CID50843633
Molecular FormulaC22H20F3N5OS
Molecular Weight459.50 g/mol
Exact Mass459.13
IUPAC NameN-(2,5-difluorophenyl)-2-[4-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nccc(N2CCN(c3ccc(F)cc3)CC2)n1)Nc1cc(F)ccc1F
InChIInChI=1S/C22H20F3N5OS/c23-15-1-4-17(5-2-15)29-9-11-30(12-10-29)20-7-8-26-22(28-20)32-14-21(31)27-19-13-16(24)3-6-18(19)25/h1-8,13H,9-12,14H2,(H,27,31)
InChIKeyCJMUSUJLLTVCTF-UHFFFAOYSA-N
XLogP3.95
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 50843502
2-[4-(azepan-1-yl)pyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide
CID 50843761
N-(2-ethoxyphenyl)-2-[4-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide
CID 50843694
2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide
CID 50843517
N-(3,4-dimethoxyphenyl)-2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
CID 50843614
N-(3-chloro-4-fluorophenyl)-2-[4-[4-(3-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
CID 53142125
N-(5-chloro-2-methylphenyl)-2-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
CID 53142242
N-(2,5-difluorophenyl)-2-[(1,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17288806
2-[4-(azepan-1-yl)pyrimidin-2-yl]sulfanyl-N-(5-chloro-2-methoxyphenyl)acetamide
CID 53142156
N-(2,5-difluorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7556313
2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-difluorophenyl)acetamide
CID 16604417
N-(2,3-dimethylphenyl)-2-[4-[4-(3-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
CID 53142106

Frequently Asked Questions

What is the IUPAC name of N-(2,5-difluorophenyl)-2-[4-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-(2,5-difluorophenyl)-2-[4-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide (CID 50843633) is N-(2,5-difluorophenyl)-2-[4-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(2,5-difluorophenyl)-2-[4-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(2,5-difluorophenyl)-2-[4-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide is O=C(CSc1nccc(N2CCN(c3ccc(F)cc3)CC2)n1)Nc1cc(F)ccc1F.
What is the InChIKey of N-(2,5-difluorophenyl)-2-[4-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is CJMUSUJLLTVCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5OS/c23-15-1-4-17(5-2-15)29-9-11-30(12-10-29)20-7-8-26-22(28-20)32-14-21(31)27-19-13-16(24)3-6-18(19)25/h1-8,13H,9-12,14H2,(H,27,31).
What are the key properties of N-(2,5-difluorophenyl)-2-[4-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide?
N-(2,5-difluorophenyl)-2-[4-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 459.50 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-difluorophenyl)-2-[4-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 50843633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).