ethyl 1-[3-(cyclopropanecarbonyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carbonyl]piperidine-3-carboxylate

C20H32N2O4S — CID 42748153

IUPACethyl 1-[3-(cyclopropanecarbonyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)C2CSC(CC(C)C)N2C(=O)C2CC2)C1
InChIInChI=1S/C20H32N2O4S/c1-4-26-20(25)15-6-5-9-21(11-15)19(24)16-12-27-17(10-13(2)3)22(16)18(23)14-7-8-14/h13-17H,4-12H2,1-3H3
InChIKeyHHNBEAHUYJEQFD-UHFFFAOYSA-N
MW396.55 g/mol
LogP2.51
Rot. Bonds6

About ethyl 1-[3-(cyclopropanecarbonyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carbonyl]piperidine-3-carboxylate

ethyl 1-[3-(cyclopropanecarbonyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carbonyl]piperidine-3-carboxylate (PubChem CID 42748153) has the molecular formula C20H32N2O4S and a molecular weight of 396.55 g/mol. Its IUPAC name is ethyl 1-[3-(cyclopropanecarbonyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(cyclopropanecarbonyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carbonyl]piperidine-3-carboxylate
PubChem CID42748153
Molecular FormulaC20H32N2O4S
Molecular Weight396.55 g/mol
Exact Mass396.21
IUPAC Nameethyl 1-[3-(cyclopropanecarbonyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)C2CSC(CC(C)C)N2C(=O)C2CC2)C1
InChIInChI=1S/C20H32N2O4S/c1-4-26-20(25)15-6-5-9-21(11-15)19(24)16-12-27-17(10-13(2)3)22(16)18(23)14-7-8-14/h13-17H,4-12H2,1-3H3
InChIKeyHHNBEAHUYJEQFD-UHFFFAOYSA-N
XLogP2.51
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.55
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3R)-1-[(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
CID 9444776
ethyl (3R)-1-[(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl]piperidine-3-carboxylate
CID 9444777
ethyl (3S)-1-[(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
CID 9444778
ethyl (3S)-1-[(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl]piperidine-3-carboxylate
CID 9444779
Ethyl 1-[3-(2-methylpropanoyl)-1,3-thiazolidine-4-carbonyl]piperidine-3-carboxylate
CID 42744622
Ethyl 1-[3-(cyclohexanecarbonyl)-1,3-thiazolidine-4-carbonyl]piperidine-3-carboxylate
CID 42744644
Ethyl 1-(3-pentanoyl-1,3-thiazolidine-4-carbonyl)piperidine-3-carboxylate
CID 42744755
Ethyl 1-[3-(2-ethylbutanoyl)-1,3-thiazolidine-4-carbonyl]piperidine-3-carboxylate
CID 42745458
Ethyl 1-[3-(cyclopropanecarbonyl)-1,3-thiazolidine-4-carbonyl]piperidine-3-carboxylate
CID 42745631
Ethyl 1-[3-(cyclopropanecarbonyl)-2-propyl-1,3-thiazolidine-4-carbonyl]piperidine-4-carboxylate
CID 42748472
Ethyl 1-[3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carbonyl]piperidine-3-carboxylate
CID 42749094
Ethyl 1-(3-pentanoyl-2-propyl-1,3-thiazolidine-4-carbonyl)piperidine-3-carboxylate
CID 42749177

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(cyclopropanecarbonyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[3-(cyclopropanecarbonyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carbonyl]piperidine-3-carboxylate (CID 42748153) is ethyl 1-[3-(cyclopropanecarbonyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-(cyclopropanecarbonyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[3-(cyclopropanecarbonyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)C2CSC(CC(C)C)N2C(=O)C2CC2)C1.
What is the InChIKey of ethyl 1-[3-(cyclopropanecarbonyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carbonyl]piperidine-3-carboxylate?
The InChIKey is HHNBEAHUYJEQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O4S/c1-4-26-20(25)15-6-5-9-21(11-15)19(24)16-12-27-17(10-13(2)3)22(16)18(23)14-7-8-14/h13-17H,4-12H2,1-3H3.
What are the key properties of ethyl 1-[3-(cyclopropanecarbonyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carbonyl]piperidine-3-carboxylate?
ethyl 1-[3-(cyclopropanecarbonyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carbonyl]piperidine-3-carboxylate has a molecular weight of 396.55 g/mol, XLogP of 2.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(cyclopropanecarbonyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 42748153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).