2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(1-phenylethyl)acetamide

C22H26ClN5O2S — CID 3931247

IUPAC2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(1-phenylethyl)acetamide
SMILESCC(NC(=O)CSc1nc(Cl)cc(N2CCN(C(=O)C3CC3)CC2)n1)c1ccccc1
InChIInChI=1S/C22H26ClN5O2S/c1-15(16-5-3-2-4-6-16)24-20(29)14-31-22-25-18(23)13-19(26-22)27-9-11-28(12-10-27)21(30)17-7-8-17/h2-6,13,15,17H,7-12,14H2,1H3,(H,24,29)
InChIKeyAJLZFXCKALZFDS-UHFFFAOYSA-N
MW460.00 g/mol
LogP3.16
Rot. Bonds7

About 2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(1-phenylethyl)acetamide

2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(1-phenylethyl)acetamide (PubChem CID 3931247) has the molecular formula C22H26ClN5O2S and a molecular weight of 460.00 g/mol. Its IUPAC name is 2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(1-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(1-phenylethyl)acetamide
PubChem CID3931247
Molecular FormulaC22H26ClN5O2S
Molecular Weight460.00 g/mol
Exact Mass459.15
IUPAC Name2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(1-phenylethyl)acetamide
SMILESCC(NC(=O)CSc1nc(Cl)cc(N2CCN(C(=O)C3CC3)CC2)n1)c1ccccc1
InChIInChI=1S/C22H26ClN5O2S/c1-15(16-5-3-2-4-6-16)24-20(29)14-31-22-25-18(23)13-19(26-22)27-9-11-28(12-10-27)21(30)17-7-8-17/h2-6,13,15,17H,7-12,14H2,1H3,(H,24,29)
InChIKeyAJLZFXCKALZFDS-UHFFFAOYSA-N
XLogP3.16
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.00
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-chloro-6-[4-(cyclopentanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(1-phenylethyl)acetamide
CID 3906640
2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 4566438
2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[5-(diethylamino)pentan-2-yl]acetamide
CID 42763670
2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N,N-diethylacetamide
CID 4291177
2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 5023052
2-[4-chloro-6-[4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(1-phenylethyl)acetamide
CID 3348104
2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 5015803
N-benzhydryl-2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
CID 3473087
2-[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(1,2-diphenylethyl)acetamide
CID 3463956
2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone
CID 3950657
N-benzhydryl-2-[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
CID 42763965
2-[4-chloro-6-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-ethoxyacetamide
CID 7416903

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(1-phenylethyl)acetamide?
The IUPAC name of 2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(1-phenylethyl)acetamide (CID 3931247) is 2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(1-phenylethyl)acetamide.
What is the SMILES notation for 2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(1-phenylethyl)acetamide?
The canonical SMILES for 2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(1-phenylethyl)acetamide is CC(NC(=O)CSc1nc(Cl)cc(N2CCN(C(=O)C3CC3)CC2)n1)c1ccccc1.
What is the InChIKey of 2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(1-phenylethyl)acetamide?
The InChIKey is AJLZFXCKALZFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O2S/c1-15(16-5-3-2-4-6-16)24-20(29)14-31-22-25-18(23)13-19(26-22)27-9-11-28(12-10-27)21(30)17-7-8-17/h2-6,13,15,17H,7-12,14H2,1H3,(H,24,29).
What are the key properties of 2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(1-phenylethyl)acetamide?
2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(1-phenylethyl)acetamide has a molecular weight of 460.00 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(1-phenylethyl)acetamide is sourced from PubChem (CID 3931247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).