N-(2-chloro-4-fluorophenyl)-2-[6-[4-(3-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide

C23H23ClFN5O2S — CID 46396811

IUPACN-(2-chloro-4-fluorophenyl)-2-[6-[4-(3-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide
SMILESCOc1cccc(N2CCN(c3cc(SCC(=O)Nc4ccc(F)cc4Cl)ncn3)CC2)c1
InChIInChI=1S/C23H23ClFN5O2S/c1-32-18-4-2-3-17(12-18)29-7-9-30(10-8-29)21-13-23(27-15-26-21)33-14-22(31)28-20-6-5-16(25)11-19(20)24/h2-6,11-13,15H,7-10,14H2,1H3,(H,28,31)
InChIKeyTVEKILUDUADXQS-UHFFFAOYSA-N
MW487.99 g/mol
LogP4.34
Rot. Bonds7

About N-(2-chloro-4-fluorophenyl)-2-[6-[4-(3-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide

N-(2-chloro-4-fluorophenyl)-2-[6-[4-(3-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide (PubChem CID 46396811) has the molecular formula C23H23ClFN5O2S and a molecular weight of 487.99 g/mol. Its IUPAC name is N-(2-chloro-4-fluorophenyl)-2-[6-[4-(3-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2-chloro-4-fluorophenyl)-2-[6-[4-(3-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide
PubChem CID46396811
Molecular FormulaC23H23ClFN5O2S
Molecular Weight487.99 g/mol
Exact Mass487.12
IUPAC NameN-(2-chloro-4-fluorophenyl)-2-[6-[4-(3-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide
SMILESCOc1cccc(N2CCN(c3cc(SCC(=O)Nc4ccc(F)cc4Cl)ncn3)CC2)c1
InChIInChI=1S/C23H23ClFN5O2S/c1-32-18-4-2-3-17(12-18)29-7-9-30(10-8-29)21-13-23(27-15-26-21)33-14-22(31)28-20-6-5-16(25)11-19(20)24/h2-6,11-13,15H,7-10,14H2,1H3,(H,28,31)
InChIKeyTVEKILUDUADXQS-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-chloro-4-methylphenyl)-2-[6-[4-(3-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide
CID 46396815
N-(2-methoxy-5-methylphenyl)-2-[6-[4-(3-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide
CID 50841126
N-(2-chloro-4-fluorophenyl)-2-[6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-4-yl]sulfanylacetamide
CID 95093364
N-(2-chloro-4-fluorophenyl)-2-[6-(2-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylacetamide
CID 53136701
N-(3-chloro-4-fluorophenyl)-2-[4-[4-(3-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
CID 53142125
4-(3-fluorophenoxy)-6-[4-(3-methoxyphenyl)piperazin-1-yl]pyrimidine
CID 83284609
N-(2-ethoxyphenyl)-2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide
CID 53136737
N-(2,3-dimethylphenyl)-2-[4-[4-(3-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
CID 53142106
N-butan-2-yl-2-[6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide
CID 53136798
N-(2-chloro-4-fluorophenyl)-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzamide
CID 29175162
N-(2-chloro-4-methylphenyl)-2-[6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-4-yl]sulfanylacetamide
CID 92899153
N-(2-chloro-4-fluorophenyl)-2-[[4-(3-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 16506849

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-fluorophenyl)-2-[6-[4-(3-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide?
The IUPAC name of N-(2-chloro-4-fluorophenyl)-2-[6-[4-(3-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide (CID 46396811) is N-(2-chloro-4-fluorophenyl)-2-[6-[4-(3-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide.
What is the SMILES notation for N-(2-chloro-4-fluorophenyl)-2-[6-[4-(3-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide?
The canonical SMILES for N-(2-chloro-4-fluorophenyl)-2-[6-[4-(3-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide is COc1cccc(N2CCN(c3cc(SCC(=O)Nc4ccc(F)cc4Cl)ncn3)CC2)c1.
What is the InChIKey of N-(2-chloro-4-fluorophenyl)-2-[6-[4-(3-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide?
The InChIKey is TVEKILUDUADXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN5O2S/c1-32-18-4-2-3-17(12-18)29-7-9-30(10-8-29)21-13-23(27-15-26-21)33-14-22(31)28-20-6-5-16(25)11-19(20)24/h2-6,11-13,15H,7-10,14H2,1H3,(H,28,31).
What are the key properties of N-(2-chloro-4-fluorophenyl)-2-[6-[4-(3-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide?
N-(2-chloro-4-fluorophenyl)-2-[6-[4-(3-methoxyphenyl)piperazin-1-yl]pyrimidin-4-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-(2-chloro-4-fluorophenyl)-2-[6-[4-(3-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide is sourced from PubChem (CID 46396811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).