ethyl 1-[4-[[4,5-dimethyl-6-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate

C35H43N5O3S — CID 75138423

IUPACethyl 1-[4-[[4,5-dimethyl-6-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2ccc(CSc3nc(C)c(C)c(N4CCN(CC=Cc5ccccc5)CC4)n3)cc2)C1
InChIInChI=1S/C35H43N5O3S/c1-4-43-34(42)31-13-9-19-40(24-31)33(41)30-16-14-29(15-17-30)25-44-35-36-27(3)26(2)32(37-35)39-22-20-38(21-23-39)18-8-12-28-10-6-5-7-11-28/h5-8,10-12,14-17,31H,4,9,13,18-25H2,1-3H3
InChIKeyJUDOYJRKFIVWBY-UHFFFAOYSA-N
MW613.83 g/mol
LogP5.64
Rot. Bonds10

About ethyl 1-[4-[[4,5-dimethyl-6-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate

ethyl 1-[4-[[4,5-dimethyl-6-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate (PubChem CID 75138423) has the molecular formula C35H43N5O3S and a molecular weight of 613.83 g/mol. Its IUPAC name is ethyl 1-[4-[[4,5-dimethyl-6-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[[4,5-dimethyl-6-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate
PubChem CID75138423
Molecular FormulaC35H43N5O3S
Molecular Weight613.83 g/mol
Exact Mass613.31
IUPAC Nameethyl 1-[4-[[4,5-dimethyl-6-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2ccc(CSc3nc(C)c(C)c(N4CCN(CC=Cc5ccccc5)CC4)n3)cc2)C1
InChIInChI=1S/C35H43N5O3S/c1-4-43-34(42)31-13-9-19-40(24-31)33(41)30-16-14-29(15-17-30)25-44-35-36-27(3)26(2)32(37-35)39-22-20-38(21-23-39)18-8-12-28-10-6-5-7-11-28/h5-8,10-12,14-17,31H,4,9,13,18-25H2,1-3H3
InChIKeyJUDOYJRKFIVWBY-UHFFFAOYSA-N
XLogP5.64
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.83
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 1-[4-[[4,5-dimethyl-6-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-[4-[(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylmethyl]benzoyl]piperidine-3-carboxylate
CID 42754322
ethyl 1-[4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate
CID 42754449
ethyl (3R)-1-[4-[[4-[methyl(propyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate
CID 93148015
3-[[4,5-dimethyl-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide
CID 42831433
[4-[[4-chloro-6-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 5131616
ethyl (3R)-1-(4-benzoylbenzoyl)piperidine-3-carboxylate
CID 30283825
ethyl (3R)-1-[4-(hydroxymethyl)benzoyl]piperidine-3-carboxylate
CID 115538788
ethyl 1-[4-[[4-chloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate
CID 5165913
ethyl 1-[4-(pyridin-3-ylmethylsulfanyl)benzoyl]piperidine-3-carboxylate
CID 55684571
N-(cyclopropylmethyl)-4-[[4-(4-ethylpiperazin-1-yl)-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]benzamide
CID 42830987
ethyl (3S)-1-(naphthalene-2-carbonyl)piperidine-3-carboxylate
CID 26710230
ethyl (3R)-1-(pyridine-4-carbonyl)piperidine-3-carboxylate
CID 81344217

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[[4,5-dimethyl-6-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[4-[[4,5-dimethyl-6-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate (CID 75138423) is ethyl 1-[4-[[4,5-dimethyl-6-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-[[4,5-dimethyl-6-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[4-[[4,5-dimethyl-6-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2ccc(CSc3nc(C)c(C)c(N4CCN(CC=Cc5ccccc5)CC4)n3)cc2)C1.
What is the InChIKey of ethyl 1-[4-[[4,5-dimethyl-6-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate?
The InChIKey is JUDOYJRKFIVWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N5O3S/c1-4-43-34(42)31-13-9-19-40(24-31)33(41)30-16-14-29(15-17-30)25-44-35-36-27(3)26(2)32(37-35)39-22-20-38(21-23-39)18-8-12-28-10-6-5-7-11-28/h5-8,10-12,14-17,31H,4,9,13,18-25H2,1-3H3.
What are the key properties of ethyl 1-[4-[[4,5-dimethyl-6-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate?
ethyl 1-[4-[[4,5-dimethyl-6-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate has a molecular weight of 613.83 g/mol, XLogP of 5.64, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[[4,5-dimethyl-6-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate is sourced from PubChem (CID 75138423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).