ethyl 1-[3-[[4-(4-acetyl-4-phenylpiperidin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-4-carboxylate

C33H37ClN4O4S — CID 5221962

IUPACethyl 1-[3-[[4-(4-acetyl-4-phenylpiperidin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cccc(CSc3nc(Cl)cc(N4CCC(C(C)=O)(c5ccccc5)CC4)n3)c2)CC1
InChIInChI=1S/C33H37ClN4O4S/c1-3-42-31(41)25-12-16-38(17-13-25)30(40)26-9-7-8-24(20-26)22-43-32-35-28(34)21-29(36-32)37-18-14-33(15-19-37,23(2)39)27-10-5-4-6-11-27/h4-11,20-21,25H,3,12-19,22H2,1-2H3
InChIKeyHHWKFVSDEWIBDI-UHFFFAOYSA-N
MW621.20 g/mol
LogP5.96
Rot. Bonds9

About ethyl 1-[3-[[4-(4-acetyl-4-phenylpiperidin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-4-carboxylate

ethyl 1-[3-[[4-(4-acetyl-4-phenylpiperidin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-4-carboxylate (PubChem CID 5221962) has the molecular formula C33H37ClN4O4S and a molecular weight of 621.20 g/mol. Its IUPAC name is ethyl 1-[3-[[4-(4-acetyl-4-phenylpiperidin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[[4-(4-acetyl-4-phenylpiperidin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-4-carboxylate
PubChem CID5221962
Molecular FormulaC33H37ClN4O4S
Molecular Weight621.20 g/mol
Exact Mass620.22
IUPAC Nameethyl 1-[3-[[4-(4-acetyl-4-phenylpiperidin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cccc(CSc3nc(Cl)cc(N4CCC(C(C)=O)(c5ccccc5)CC4)n3)c2)CC1
InChIInChI=1S/C33H37ClN4O4S/c1-3-42-31(41)25-12-16-38(17-13-25)30(40)26-9-7-8-24(20-26)22-43-32-35-28(34)21-29(36-32)37-18-14-33(15-19-37,23(2)39)27-10-5-4-6-11-27/h4-11,20-21,25H,3,12-19,22H2,1-2H3
InChIKeyHHWKFVSDEWIBDI-UHFFFAOYSA-N
XLogP5.96
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.20
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 1-[3-[[4-(4-acetyl-4-phenylpiperidin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-4-carboxylate with MolForge

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Related Compounds

1-[1-[6-chloro-2-[[3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]methylsulfanyl]pyrimidin-4-yl]-4-phenylpiperidin-4-yl]ethanone
CID 3940028
ethyl 1-[4-[[4-chloro-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-4-carboxylate
CID 3452767
ethyl 1-[3-[[4-chloro-6-(dipropylamino)pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-4-carboxylate
CID 42764728
3-[[4-(4-acetyl-4-phenylpiperidin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(3,3-diphenylpropyl)benzamide
CID 3656528
[3-[(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]-(4-ethylpiperazin-1-yl)methanone
CID 4045647
[3-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 42660398
ethyl 1-[4-[(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylmethyl]benzoyl]piperidine-3-carboxylate
CID 42754322
ethyl 1-[3-(chloromethyl)benzoyl]piperidine-4-carboxylate
CID 43156402
[3-[[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 3953836
[3-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 4664451
ethyl 4-[4-[(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanylmethyl]benzoyl]piperazine-1-carboxylate
CID 5135578
[3-[[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 4014119

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[[4-(4-acetyl-4-phenylpiperidin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-[[4-(4-acetyl-4-phenylpiperidin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-4-carboxylate (CID 5221962) is ethyl 1-[3-[[4-(4-acetyl-4-phenylpiperidin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-[[4-(4-acetyl-4-phenylpiperidin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-[[4-(4-acetyl-4-phenylpiperidin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2cccc(CSc3nc(Cl)cc(N4CCC(C(C)=O)(c5ccccc5)CC4)n3)c2)CC1.
What is the InChIKey of ethyl 1-[3-[[4-(4-acetyl-4-phenylpiperidin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-4-carboxylate?
The InChIKey is HHWKFVSDEWIBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37ClN4O4S/c1-3-42-31(41)25-12-16-38(17-13-25)30(40)26-9-7-8-24(20-26)22-43-32-35-28(34)21-29(36-32)37-18-14-33(15-19-37,23(2)39)27-10-5-4-6-11-27/h4-11,20-21,25H,3,12-19,22H2,1-2H3.
What are the key properties of ethyl 1-[3-[[4-(4-acetyl-4-phenylpiperidin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-4-carboxylate?
ethyl 1-[3-[[4-(4-acetyl-4-phenylpiperidin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-4-carboxylate has a molecular weight of 621.20 g/mol, XLogP of 5.96, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[[4-(4-acetyl-4-phenylpiperidin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 5221962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).