tert-butyl 4-[5-(3-chlorophenyl)-2-oxo-3-(thian-4-yl)imidazolidin-1-yl]piperidine-1-carboxylate

C24H34ClN3O3S — CID 69113109

IUPACtert-butyl 4-[5-(3-chlorophenyl)-2-oxo-3-(thian-4-yl)imidazolidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2C(=O)N(C3CCSCC3)CC2c2cccc(Cl)c2)CC1
InChIInChI=1S/C24H34ClN3O3S/c1-24(2,3)31-23(30)26-11-7-20(8-12-26)28-21(17-5-4-6-18(25)15-17)16-27(22(28)29)19-9-13-32-14-10-19/h4-6,15,19-21H,7-14,16H2,1-3H3
InChIKeyWMBFJCXSOVFQCI-UHFFFAOYSA-N
MW480.07 g/mol
LogP5.41
Rot. Bonds3

About tert-butyl 4-[5-(3-chlorophenyl)-2-oxo-3-(thian-4-yl)imidazolidin-1-yl]piperidine-1-carboxylate

tert-butyl 4-[5-(3-chlorophenyl)-2-oxo-3-(thian-4-yl)imidazolidin-1-yl]piperidine-1-carboxylate (PubChem CID 69113109) has the molecular formula C24H34ClN3O3S and a molecular weight of 480.07 g/mol. Its IUPAC name is tert-butyl 4-[5-(3-chlorophenyl)-2-oxo-3-(thian-4-yl)imidazolidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(3-chlorophenyl)-2-oxo-3-(thian-4-yl)imidazolidin-1-yl]piperidine-1-carboxylate
PubChem CID69113109
Molecular FormulaC24H34ClN3O3S
Molecular Weight480.07 g/mol
Exact Mass479.20
IUPAC Nametert-butyl 4-[5-(3-chlorophenyl)-2-oxo-3-(thian-4-yl)imidazolidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2C(=O)N(C3CCSCC3)CC2c2cccc(Cl)c2)CC1
InChIInChI=1S/C24H34ClN3O3S/c1-24(2,3)31-23(30)26-11-7-20(8-12-26)28-21(17-5-4-6-18(25)15-17)16-27(22(28)29)19-9-13-32-14-10-19/h4-6,15,19-21H,7-14,16H2,1-3H3
InChIKeyWMBFJCXSOVFQCI-UHFFFAOYSA-N
XLogP5.41
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.07
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[5-[[4-[5-(3-chlorophenyl)-2-oxo-3-(thian-4-yl)imidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid
CID 58835055
tert-butyl 4-[3-[(2S)-1-methoxypropan-2-yl]-2-oxo-5-phenylimidazolidin-1-yl]piperidine-1-carboxylate
CID 69494076
tert-butyl 2-(3-chlorophenyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 155882874
tert-butyl 4-[2-(3-chlorophenyl)-2-oxoethyl]piperidine-1-carboxylate
CID 68676536
tert-butyl 4-[[1-(3-chlorophenyl)-2-(thian-4-ylamino)ethyl]amino]piperidine-1-carboxylate
CID 69114074
tert-butyl 4-(3,5-dichlorophenyl)piperidine-1-carboxylate
CID 27281787
tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperidine-1-carboxylate
CID 58222053
tert-butyl (3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carboxylate
CID 150433526
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
4-[[5-[[4-[(5R)-5-(3-chlorophenyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-6-methyl-2-pyridinyl]oxy]benzoic acid
CID 58834906
tert-butyl 4-(2,4-dichlorophenyl)piperidine-1-carboxylate
CID 69189630
tert-butyl 3-(5-chloro-1,3-dioxoisoindol-2-yl)pyrrolidine-1-carboxylate
CID 66759082

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(3-chlorophenyl)-2-oxo-3-(thian-4-yl)imidazolidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(3-chlorophenyl)-2-oxo-3-(thian-4-yl)imidazolidin-1-yl]piperidine-1-carboxylate (CID 69113109) is tert-butyl 4-[5-(3-chlorophenyl)-2-oxo-3-(thian-4-yl)imidazolidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(3-chlorophenyl)-2-oxo-3-(thian-4-yl)imidazolidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(3-chlorophenyl)-2-oxo-3-(thian-4-yl)imidazolidin-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N2C(=O)N(C3CCSCC3)CC2c2cccc(Cl)c2)CC1.
What is the InChIKey of tert-butyl 4-[5-(3-chlorophenyl)-2-oxo-3-(thian-4-yl)imidazolidin-1-yl]piperidine-1-carboxylate?
The InChIKey is WMBFJCXSOVFQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34ClN3O3S/c1-24(2,3)31-23(30)26-11-7-20(8-12-26)28-21(17-5-4-6-18(25)15-17)16-27(22(28)29)19-9-13-32-14-10-19/h4-6,15,19-21H,7-14,16H2,1-3H3.
What are the key properties of tert-butyl 4-[5-(3-chlorophenyl)-2-oxo-3-(thian-4-yl)imidazolidin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-(3-chlorophenyl)-2-oxo-3-(thian-4-yl)imidazolidin-1-yl]piperidine-1-carboxylate has a molecular weight of 480.07 g/mol, XLogP of 5.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(3-chlorophenyl)-2-oxo-3-(thian-4-yl)imidazolidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 69113109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).