ethyl N-(1,1-dioxothiolan-3-yl)-N-(4-methylpiperazin-1-yl)carbamate

C12H23N3O4S — CID 102566420

IUPACethyl N-(1,1-dioxothiolan-3-yl)-N-(4-methylpiperazin-1-yl)carbamate
SMILESCCOC(=O)N(C1CCS(=O)(=O)C1)N1CCN(C)CC1
InChIInChI=1S/C12H23N3O4S/c1-3-19-12(16)15(11-4-9-20(17,18)10-11)14-7-5-13(2)6-8-14/h11H,3-10H2,1-2H3
InChIKeyWLHNHGDANIIKCP-UHFFFAOYSA-N
MW305.40 g/mol
LogP-0.21
Rot. Bonds3

About ethyl N-(1,1-dioxothiolan-3-yl)-N-(4-methylpiperazin-1-yl)carbamate

ethyl N-(1,1-dioxothiolan-3-yl)-N-(4-methylpiperazin-1-yl)carbamate (PubChem CID 102566420) has the molecular formula C12H23N3O4S and a molecular weight of 305.40 g/mol. Its IUPAC name is ethyl N-(1,1-dioxothiolan-3-yl)-N-(4-methylpiperazin-1-yl)carbamate.

Molecular Properties

Compound Nameethyl N-(1,1-dioxothiolan-3-yl)-N-(4-methylpiperazin-1-yl)carbamate
PubChem CID102566420
Molecular FormulaC12H23N3O4S
Molecular Weight305.40 g/mol
Exact Mass305.14
IUPAC Nameethyl N-(1,1-dioxothiolan-3-yl)-N-(4-methylpiperazin-1-yl)carbamate
SMILESCCOC(=O)N(C1CCS(=O)(=O)C1)N1CCN(C)CC1
InChIInChI=1S/C12H23N3O4S/c1-3-19-12(16)15(11-4-9-20(17,18)10-11)14-7-5-13(2)6-8-14/h11H,3-10H2,1-2H3
InChIKeyWLHNHGDANIIKCP-UHFFFAOYSA-N
XLogP-0.21
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 5-0.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl N-(dimethylamino)-N-[(3S)-1,1-dioxothiolan-3-yl]carbamate
CID 99976652
ethyl N-(dimethylamino)-N-[(3R)-1,1-dioxothiolan-3-yl]carbamate
CID 99976651
2-[(1,1-dioxothiolan-3-yl)-(1-methylpiperidin-4-yl)amino]acetic acid
CID 65059016
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(4-methylpiperazin-1-yl)propanamide
CID 109017385
ethyl 4-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoacetyl]piperazine-1-carboxylate
CID 108527015
ethyl 2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoacetate
CID 3720858
ethyl 2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoacetate
CID 7732470
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-methylpiperidin-4-yl)acetamide
CID 110754658
ethyl 4-[2-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2-oxoacetyl]piperazine-1-carboxylate
CID 108527336
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-methylpyrrolidin-3-yl)acetamide
CID 110853781
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[ethyl(methyl)amino]acetamide
CID 60516837
2-[(1,1-dioxothiolan-3-yl)-(1-ethylpiperidin-4-yl)amino]acetic acid
CID 65059637

Frequently Asked Questions

What is the IUPAC name of ethyl N-(1,1-dioxothiolan-3-yl)-N-(4-methylpiperazin-1-yl)carbamate?
The IUPAC name of ethyl N-(1,1-dioxothiolan-3-yl)-N-(4-methylpiperazin-1-yl)carbamate (CID 102566420) is ethyl N-(1,1-dioxothiolan-3-yl)-N-(4-methylpiperazin-1-yl)carbamate.
What is the SMILES notation for ethyl N-(1,1-dioxothiolan-3-yl)-N-(4-methylpiperazin-1-yl)carbamate?
The canonical SMILES for ethyl N-(1,1-dioxothiolan-3-yl)-N-(4-methylpiperazin-1-yl)carbamate is CCOC(=O)N(C1CCS(=O)(=O)C1)N1CCN(C)CC1.
What is the InChIKey of ethyl N-(1,1-dioxothiolan-3-yl)-N-(4-methylpiperazin-1-yl)carbamate?
The InChIKey is WLHNHGDANIIKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O4S/c1-3-19-12(16)15(11-4-9-20(17,18)10-11)14-7-5-13(2)6-8-14/h11H,3-10H2,1-2H3.
What are the key properties of ethyl N-(1,1-dioxothiolan-3-yl)-N-(4-methylpiperazin-1-yl)carbamate?
ethyl N-(1,1-dioxothiolan-3-yl)-N-(4-methylpiperazin-1-yl)carbamate has a molecular weight of 305.40 g/mol, XLogP of -0.21, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(1,1-dioxothiolan-3-yl)-N-(4-methylpiperazin-1-yl)carbamate is sourced from PubChem (CID 102566420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).