ethyl 1-[4-[[4-chloro-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-4-carboxylate

C30H33Cl2N5O3S — CID 3452767

IUPACethyl 1-[4-[[4-chloro-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2ccc(CSc3nc(Cl)cc(N4CCN(c5cccc(Cl)c5)CC4)n3)cc2)CC1
InChIInChI=1S/C30H33Cl2N5O3S/c1-2-40-29(39)23-10-12-37(13-11-23)28(38)22-8-6-21(7-9-22)20-41-30-33-26(32)19-27(34-30)36-16-14-35(15-17-36)25-5-3-4-24(31)18-25/h3-9,18-19,23H,2,10-17,20H2,1H3
InChIKeyOJTWWLKHBDHODO-UHFFFAOYSA-N
MW614.60 g/mol
LogP5.82
Rot. Bonds8

About ethyl 1-[4-[[4-chloro-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-4-carboxylate

ethyl 1-[4-[[4-chloro-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-4-carboxylate (PubChem CID 3452767) has the molecular formula C30H33Cl2N5O3S and a molecular weight of 614.60 g/mol. Its IUPAC name is ethyl 1-[4-[[4-chloro-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[[4-chloro-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-4-carboxylate
PubChem CID3452767
Molecular FormulaC30H33Cl2N5O3S
Molecular Weight614.60 g/mol
Exact Mass613.17
IUPAC Nameethyl 1-[4-[[4-chloro-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2ccc(CSc3nc(Cl)cc(N4CCN(c5cccc(Cl)c5)CC4)n3)cc2)CC1
InChIInChI=1S/C30H33Cl2N5O3S/c1-2-40-29(39)23-10-12-37(13-11-23)28(38)22-8-6-21(7-9-22)20-41-30-33-26(32)19-27(34-30)36-16-14-35(15-17-36)25-5-3-4-24(31)18-25/h3-9,18-19,23H,2,10-17,20H2,1H3
InChIKeyOJTWWLKHBDHODO-UHFFFAOYSA-N
XLogP5.82
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.60
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 1-[4-[[4-chloro-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-4-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
[4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 3921601
ethyl 1-[4-[(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylmethyl]benzoyl]piperidine-3-carboxylate
CID 42754322
[4-[[4-chloro-6-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(4-methylpiperidin-1-yl)methanone
CID 5240089
ethyl 4-[4-[(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanylmethyl]benzoyl]piperazine-1-carboxylate
CID 5135578
ethyl 1-[3-[[4-(4-acetyl-4-phenylpiperidin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-4-carboxylate
CID 5221962
[4-[(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]-(4-methylpiperidin-1-yl)methanone
CID 4593645
[4-[[4-chloro-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 42765553
[4-[[4-chloro-6-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(4-ethylpiperazin-1-yl)methanone
CID 42765119
[4-[(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 4297638
[4-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 42754423
[4-[[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 4560678

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[[4-chloro-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-[[4-chloro-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-4-carboxylate (CID 3452767) is ethyl 1-[4-[[4-chloro-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[[4-chloro-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[[4-chloro-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2ccc(CSc3nc(Cl)cc(N4CCN(c5cccc(Cl)c5)CC4)n3)cc2)CC1.
What is the InChIKey of ethyl 1-[4-[[4-chloro-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-4-carboxylate?
The InChIKey is OJTWWLKHBDHODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33Cl2N5O3S/c1-2-40-29(39)23-10-12-37(13-11-23)28(38)22-8-6-21(7-9-22)20-41-30-33-26(32)19-27(34-30)36-16-14-35(15-17-36)25-5-3-4-24(31)18-25/h3-9,18-19,23H,2,10-17,20H2,1H3.
What are the key properties of ethyl 1-[4-[[4-chloro-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-4-carboxylate?
ethyl 1-[4-[[4-chloro-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-4-carboxylate has a molecular weight of 614.60 g/mol, XLogP of 5.82, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[[4-chloro-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 3452767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).