N-(3-chloro-4-fluorophenyl)-2-[4-[4-(3-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide

C23H23ClFN5O2S — CID 53142125

IUPACN-(3-chloro-4-fluorophenyl)-2-[4-[4-(3-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
SMILESCOc1cccc(N2CCN(c3ccnc(SCC(=O)Nc4ccc(F)c(Cl)c4)n3)CC2)c1
InChIInChI=1S/C23H23ClFN5O2S/c1-32-18-4-2-3-17(14-18)29-9-11-30(12-10-29)21-7-8-26-23(28-21)33-15-22(31)27-16-5-6-20(25)19(24)13-16/h2-8,13-14H,9-12,15H2,1H3,(H,27,31)
InChIKeyLEKZKDZSJPDOSW-UHFFFAOYSA-N
MW487.99 g/mol
LogP4.34
Rot. Bonds7

About N-(3-chloro-4-fluorophenyl)-2-[4-[4-(3-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide

N-(3-chloro-4-fluorophenyl)-2-[4-[4-(3-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide (PubChem CID 53142125) has the molecular formula C23H23ClFN5O2S and a molecular weight of 487.99 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[4-[4-(3-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-[4-[4-(3-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
PubChem CID53142125
Molecular FormulaC23H23ClFN5O2S
Molecular Weight487.99 g/mol
Exact Mass487.12
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-[4-[4-(3-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
SMILESCOc1cccc(N2CCN(c3ccnc(SCC(=O)Nc4ccc(F)c(Cl)c4)n3)CC2)c1
InChIInChI=1S/C23H23ClFN5O2S/c1-32-18-4-2-3-17(14-18)29-9-11-30(12-10-29)21-7-8-26-23(28-21)33-15-22(31)27-16-5-6-20(25)19(24)13-16/h2-8,13-14H,9-12,15H2,1H3,(H,27,31)
InChIKeyLEKZKDZSJPDOSW-UHFFFAOYSA-N
XLogP4.34
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.99
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,3-dimethylphenyl)-2-[4-[4-(3-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
CID 53142106
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-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]sulfanylacetamide
CID 53142305
2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide
CID 50843517
2-[4-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 50843502
N-(2-chloro-4-fluorophenyl)-2-[6-[4-(3-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide
CID 46396811
N-(2,5-difluorophenyl)-2-[4-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
CID 50843633
2-[4-(azepan-1-yl)pyrimidin-2-yl]sulfanyl-N-(5-chloro-2-methoxyphenyl)acetamide
CID 53142156
2-[4-(azepan-1-yl)pyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide
CID 50843761
N-(2-chloro-4-methylphenyl)-2-[6-[4-(3-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide
CID 46396815
N-(3-chloro-4-methylphenyl)-2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylacetamide
CID 5153434
methyl 4-[[2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate
CID 50843738

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[4-[4-(3-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[4-[4-(3-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide (CID 53142125) is N-(3-chloro-4-fluorophenyl)-2-[4-[4-(3-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-[4-[4-(3-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[4-[4-(3-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide is COc1cccc(N2CCN(c3ccnc(SCC(=O)Nc4ccc(F)c(Cl)c4)n3)CC2)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-[4-[4-(3-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is LEKZKDZSJPDOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN5O2S/c1-32-18-4-2-3-17(14-18)29-9-11-30(12-10-29)21-7-8-26-23(28-21)33-15-22(31)27-16-5-6-20(25)19(24)13-16/h2-8,13-14H,9-12,15H2,1H3,(H,27,31).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-[4-[4-(3-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide?
N-(3-chloro-4-fluorophenyl)-2-[4-[4-(3-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 487.99 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-[4-[4-(3-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 53142125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).