1-[4-[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]piperazin-1-yl]propan-1-one

C25H32ClN5O2S — CID 5031890

IUPAC1-[4-[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)N3CCC(Cc4ccccc4)CC3)n2)CC1
InChIInChI=1S/C25H32ClN5O2S/c1-2-23(32)31-14-12-29(13-15-31)22-17-21(26)27-25(28-22)34-18-24(33)30-10-8-20(9-11-30)16-19-6-4-3-5-7-19/h3-7,17,20H,2,8-16,18H2,1H3
InChIKeyGLLVQOOFGMQZFK-UHFFFAOYSA-N
MW502.08 g/mol
LogP3.76
Rot. Bonds7

About 1-[4-[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]piperazin-1-yl]propan-1-one

1-[4-[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]piperazin-1-yl]propan-1-one (PubChem CID 5031890) has the molecular formula C25H32ClN5O2S and a molecular weight of 502.08 g/mol. Its IUPAC name is 1-[4-[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]piperazin-1-yl]propan-1-one
PubChem CID5031890
Molecular FormulaC25H32ClN5O2S
Molecular Weight502.08 g/mol
Exact Mass501.20
IUPAC Name1-[4-[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)N3CCC(Cc4ccccc4)CC3)n2)CC1
InChIInChI=1S/C25H32ClN5O2S/c1-2-23(32)31-14-12-29(13-15-31)22-17-21(26)27-25(28-22)34-18-24(33)30-10-8-20(9-11-30)16-19-6-4-3-5-7-19/h3-7,17,20H,2,8-16,18H2,1H3
InChIKeyGLLVQOOFGMQZFK-UHFFFAOYSA-N
XLogP3.76
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.08
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-cyclopentylpropan-1-one
CID 42662749
(2S)-4-[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-tert-butyl-2-methylpiperazine-1-carboxamide
CID 98250649
4-[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-tert-butyl-2-methylpiperazine-1-carboxamide
CID 42662867
1-(4-benzylpiperidin-1-yl)-2-[4-chloro-6-[4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylethanone
CID 4242474
1-(4-benzylpiperidin-1-yl)-2-[4-chloro-6-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylethanone
CID 3267684
2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 5015803
2-[4-(4-benzylpiperidin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 42764026
2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone
CID 3950657
2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-1-(4-benzylpiperazin-1-yl)ethanone
CID 3921786
1-(4-acetylpiperazin-1-yl)-2-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylethanone
CID 42753909
1-[2-[4-chloro-6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetyl]piperidine-4-carboxamide
CID 3492216
2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 4987839

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]piperazin-1-yl]propan-1-one (CID 5031890) is 1-[4-[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]piperazin-1-yl]propan-1-one is CCC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)N3CCC(Cc4ccccc4)CC3)n2)CC1.
What is the InChIKey of 1-[4-[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The InChIKey is GLLVQOOFGMQZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN5O2S/c1-2-23(32)31-14-12-29(13-15-31)22-17-21(26)27-25(28-22)34-18-24(33)30-10-8-20(9-11-30)16-19-6-4-3-5-7-19/h3-7,17,20H,2,8-16,18H2,1H3.
What are the key properties of 1-[4-[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]piperazin-1-yl]propan-1-one?
1-[4-[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]piperazin-1-yl]propan-1-one has a molecular weight of 502.08 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 5031890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).