ethyl 1-[4-[(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylmethyl]benzoyl]piperidine-3-carboxylate

C24H29ClN4O3S — CID 42754322

IUPACethyl 1-[4-[(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylmethyl]benzoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2ccc(CSc3nc(Cl)cc(N4CCCC4)n3)cc2)C1
InChIInChI=1S/C24H29ClN4O3S/c1-2-32-23(31)19-6-5-13-29(15-19)22(30)18-9-7-17(8-10-18)16-33-24-26-20(25)14-21(27-24)28-11-3-4-12-28/h7-10,14,19H,2-6,11-13,15-16H2,1H3
InChIKeyJCCUHBSOBKUQHL-UHFFFAOYSA-N
MW489.04 g/mol
LogP4.44
Rot. Bonds7

About ethyl 1-[4-[(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylmethyl]benzoyl]piperidine-3-carboxylate

ethyl 1-[4-[(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylmethyl]benzoyl]piperidine-3-carboxylate (PubChem CID 42754322) has the molecular formula C24H29ClN4O3S and a molecular weight of 489.04 g/mol. Its IUPAC name is ethyl 1-[4-[(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylmethyl]benzoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylmethyl]benzoyl]piperidine-3-carboxylate
PubChem CID42754322
Molecular FormulaC24H29ClN4O3S
Molecular Weight489.04 g/mol
Exact Mass488.16
IUPAC Nameethyl 1-[4-[(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylmethyl]benzoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2ccc(CSc3nc(Cl)cc(N4CCCC4)n3)cc2)C1
InChIInChI=1S/C24H29ClN4O3S/c1-2-32-23(31)19-6-5-13-29(15-19)22(30)18-9-7-17(8-10-18)16-33-24-26-20(25)14-21(27-24)28-11-3-4-12-28/h7-10,14,19H,2-6,11-13,15-16H2,1H3
InChIKeyJCCUHBSOBKUQHL-UHFFFAOYSA-N
XLogP4.44
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.04
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[4-[(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylmethyl]benzoyl]piperidine-3-carboxylate with MolForge

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Related Compounds

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-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate
CID 42754449
ethyl 4-[4-[(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanylmethyl]benzoyl]piperazine-1-carboxylate
CID 5135578
ethyl 1-[4-[[4-chloro-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-4-carboxylate
CID 3452767
ethyl 1-[2-[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetyl]piperidine-3-carboxylate
CID 3674153
ethyl 1-[2-[4-chloro-6-[4-(cyclopentanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetyl]piperidine-3-carboxylate
CID 3941090
ethyl 1-[2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetyl]piperidine-3-carboxylate
CID 3515575
[4-[(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 4297638
ethyl (3R)-1-[3-[(4-ethyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]benzoyl]piperidine-3-carboxylate
CID 93147991
[4-[[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-piperidin-1-ylmethanone
CID 1055637
ethyl (3R)-1-[4-(hydroxymethyl)benzoyl]piperidine-3-carboxylate
CID 115538788
ethyl (3R)-1-[4-[[4-[methyl(propyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate
CID 93148015

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylmethyl]benzoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[4-[(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylmethyl]benzoyl]piperidine-3-carboxylate (CID 42754322) is ethyl 1-[4-[(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylmethyl]benzoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-[(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylmethyl]benzoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[4-[(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylmethyl]benzoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2ccc(CSc3nc(Cl)cc(N4CCCC4)n3)cc2)C1.
What is the InChIKey of ethyl 1-[4-[(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylmethyl]benzoyl]piperidine-3-carboxylate?
The InChIKey is JCCUHBSOBKUQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4O3S/c1-2-32-23(31)19-6-5-13-29(15-19)22(30)18-9-7-17(8-10-18)16-33-24-26-20(25)14-21(27-24)28-11-3-4-12-28/h7-10,14,19H,2-6,11-13,15-16H2,1H3.
What are the key properties of ethyl 1-[4-[(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylmethyl]benzoyl]piperidine-3-carboxylate?
ethyl 1-[4-[(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylmethyl]benzoyl]piperidine-3-carboxylate has a molecular weight of 489.04 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylmethyl]benzoyl]piperidine-3-carboxylate is sourced from PubChem (CID 42754322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).