ethyl 4-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]piperidine-1-carboxylate

C18H24N2O3S2 — CID 31843166

IUPACethyl 4-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2ccc(C3SCCS3)cc2)CC1
InChIInChI=1S/C18H24N2O3S2/c1-2-23-18(22)20-9-7-15(8-10-20)19-16(21)13-3-5-14(6-4-13)17-24-11-12-25-17/h3-6,15,17H,2,7-12H2,1H3,(H,19,21)
InChIKeyJKSULQDYHUGEDL-UHFFFAOYSA-N
MW380.54 g/mol
LogP3.52
Rot. Bonds4

About ethyl 4-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]piperidine-1-carboxylate

ethyl 4-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]piperidine-1-carboxylate (PubChem CID 31843166) has the molecular formula C18H24N2O3S2 and a molecular weight of 380.54 g/mol. Its IUPAC name is ethyl 4-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]piperidine-1-carboxylate
PubChem CID31843166
Molecular FormulaC18H24N2O3S2
Molecular Weight380.54 g/mol
Exact Mass380.12
IUPAC Nameethyl 4-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2ccc(C3SCCS3)cc2)CC1
InChIInChI=1S/C18H24N2O3S2/c1-2-23-18(22)20-9-7-15(8-10-20)19-16(21)13-3-5-14(6-4-13)17-24-11-12-25-17/h3-6,15,17H,2,7-12H2,1H3,(H,19,21)
InChIKeyJKSULQDYHUGEDL-UHFFFAOYSA-N
XLogP3.52
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.54
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[[4-[(1-ethoxycarbonylpiperidin-4-yl)carbamoyl]benzoyl]amino]piperidine-1-carboxylate
CID 24644255
4-(1,3-dithiolan-2-yl)-N-(1-ethylpiperidin-4-yl)benzamide
CID 17449412
ethyl 4-benzamidopiperidine-1-carboxylate
CID 18120666
ethyl 4-[(4-ethoxybenzoyl)amino]piperidine-1-carboxylate
CID 31542192
ethyl 4-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]piperidine-1-carboxylate
CID 31542255
ethyl 4-[(4-cyanobenzoyl)amino]piperidine-1-carboxylate
CID 17473701
ethyl 4-[(4-ethoxy-3-methylbenzoyl)amino]piperidine-1-carboxylate
CID 110762169
ethyl 4-[(6-methoxypyridine-3-carbonyl)amino]piperidine-1-carboxylate
CID 31844781
ethyl 4-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]oxybenzoyl]amino]piperidine-1-carboxylate
CID 25378335
ethyl 4-[(1-tert-butylpyrrole-3-carbonyl)amino]piperidine-1-carboxylate
CID 110699015
4-(1,3-dithian-2-yl)-N-(1-methylsulfonylpiperidin-4-yl)benzamide
CID 39999696
ethyl 4-[(4-pyridin-3-yloxybenzoyl)amino]piperidine-1-carboxylate
CID 47990681

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]piperidine-1-carboxylate (CID 31843166) is ethyl 4-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)c2ccc(C3SCCS3)cc2)CC1.
What is the InChIKey of ethyl 4-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]piperidine-1-carboxylate?
The InChIKey is JKSULQDYHUGEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3S2/c1-2-23-18(22)20-9-7-15(8-10-20)19-16(21)13-3-5-14(6-4-13)17-24-11-12-25-17/h3-6,15,17H,2,7-12H2,1H3,(H,19,21).
What are the key properties of ethyl 4-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]piperidine-1-carboxylate has a molecular weight of 380.54 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 31843166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).