4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-1-N-pentylcyclohexane-1,4-dicarboxamide

C19H34N2O4S — CID 109149349

IUPAC4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-1-N-pentylcyclohexane-1,4-dicarboxamide
SMILESCCCCCNC(=O)C1CCC(C(=O)N(CC)C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C19H34N2O4S/c1-3-5-6-12-20-18(22)15-7-9-16(10-8-15)19(23)21(4-2)17-11-13-26(24,25)14-17/h15-17H,3-14H2,1-2H3,(H,20,22)
InChIKeyUAULDBIEFYZPTM-UHFFFAOYSA-N
MW386.56 g/mol
LogP2.13
Rot. Bonds8

About 4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-1-N-pentylcyclohexane-1,4-dicarboxamide

4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-1-N-pentylcyclohexane-1,4-dicarboxamide (PubChem CID 109149349) has the molecular formula C19H34N2O4S and a molecular weight of 386.56 g/mol. Its IUPAC name is 4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-1-N-pentylcyclohexane-1,4-dicarboxamide.

Molecular Properties

Compound Name4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-1-N-pentylcyclohexane-1,4-dicarboxamide
PubChem CID109149349
Molecular FormulaC19H34N2O4S
Molecular Weight386.56 g/mol
Exact Mass386.22
IUPAC Name4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-1-N-pentylcyclohexane-1,4-dicarboxamide
SMILESCCCCCNC(=O)C1CCC(C(=O)N(CC)C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C19H34N2O4S/c1-3-5-6-12-20-18(22)15-7-9-16(10-8-15)19(23)21(4-2)17-11-13-26(24,25)14-17/h15-17H,3-14H2,1-2H3,(H,20,22)
InChIKeyUAULDBIEFYZPTM-UHFFFAOYSA-N
XLogP2.13
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.56
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-pentylurea
CID 97064600
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(pentylamino)acetamide
CID 109003500
N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109145629
4-N-butyl-4-N-methyl-1-N-pentylcyclohexane-1,4-dicarboxamide
CID 109149814
1-N-(1,1-dioxothiolan-3-yl)-1-N-ethyl-2-N-(3-phenylpropyl)cyclopropane-1,2-dicarboxamide
CID 109138824
N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(morpholine-4-carbonyl)cyclohexane-1-carboxamide
CID 109146781
1-butyl-N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-oxopyrrolidine-3-carboxamide
CID 113182011
N-(1,1-dioxothiolan-3-yl)-N-ethyl-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 113005081
2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 63680610
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2,3-dihydro-1H-indene-2-carboxamide
CID 125138754
ethyl N-[2-(cyclohexanecarbonylamino)ethyl]-N-[(3R)-1,1-dioxothiolan-3-yl]carbamate
CID 99976032
N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-(2-hydroxyethyl)oxamide
CID 108526920

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-1-N-pentylcyclohexane-1,4-dicarboxamide?
The IUPAC name of 4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-1-N-pentylcyclohexane-1,4-dicarboxamide (CID 109149349) is 4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-1-N-pentylcyclohexane-1,4-dicarboxamide.
What is the SMILES notation for 4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-1-N-pentylcyclohexane-1,4-dicarboxamide?
The canonical SMILES for 4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-1-N-pentylcyclohexane-1,4-dicarboxamide is CCCCCNC(=O)C1CCC(C(=O)N(CC)C2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-1-N-pentylcyclohexane-1,4-dicarboxamide?
The InChIKey is UAULDBIEFYZPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N2O4S/c1-3-5-6-12-20-18(22)15-7-9-16(10-8-15)19(23)21(4-2)17-11-13-26(24,25)14-17/h15-17H,3-14H2,1-2H3,(H,20,22).
What are the key properties of 4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-1-N-pentylcyclohexane-1,4-dicarboxamide?
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-1-N-pentylcyclohexane-1,4-dicarboxamide has a molecular weight of 386.56 g/mol, XLogP of 2.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-1-N-pentylcyclohexane-1,4-dicarboxamide is sourced from PubChem (CID 109149349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).