N-(1,1-dioxothiolan-3-yl)-4-(4-formylpiperazine-1-carbonyl)-N-methylcyclohexane-1-carboxamide

C18H29N3O5S — CID 109147609

IUPACN-(1,1-dioxothiolan-3-yl)-4-(4-formylpiperazine-1-carbonyl)-N-methylcyclohexane-1-carboxamide
SMILESCN(C(=O)C1CCC(C(=O)N2CCN(C=O)CC2)CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H29N3O5S/c1-19(16-6-11-27(25,26)12-16)17(23)14-2-4-15(5-3-14)18(24)21-9-7-20(13-22)8-10-21/h13-16H,2-12H2,1H3
InChIKeyLYBXRQLDLJKCOJ-UHFFFAOYSA-N
MW399.51 g/mol
LogP-0.26
Rot. Bonds4

About N-(1,1-dioxothiolan-3-yl)-4-(4-formylpiperazine-1-carbonyl)-N-methylcyclohexane-1-carboxamide

N-(1,1-dioxothiolan-3-yl)-4-(4-formylpiperazine-1-carbonyl)-N-methylcyclohexane-1-carboxamide (PubChem CID 109147609) has the molecular formula C18H29N3O5S and a molecular weight of 399.51 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-4-(4-formylpiperazine-1-carbonyl)-N-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-4-(4-formylpiperazine-1-carbonyl)-N-methylcyclohexane-1-carboxamide
PubChem CID109147609
Molecular FormulaC18H29N3O5S
Molecular Weight399.51 g/mol
Exact Mass399.18
IUPAC NameN-(1,1-dioxothiolan-3-yl)-4-(4-formylpiperazine-1-carbonyl)-N-methylcyclohexane-1-carboxamide
SMILESCN(C(=O)C1CCC(C(=O)N2CCN(C=O)CC2)CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H29N3O5S/c1-19(16-6-11-27(25,26)12-16)17(23)14-2-4-15(5-3-14)18(24)21-9-7-20(13-22)8-10-21/h13-16H,2-12H2,1H3
InChIKeyLYBXRQLDLJKCOJ-UHFFFAOYSA-N
XLogP-0.26
TPSA95.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 5-0.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(1,1-dioxothiane-4-carbonyl)piperazine-1-carbaldehyde
CID 110850182
N-(1,1-dioxothiolan-3-yl)-3-(4-formylpiperazin-1-yl)-N-methylpropanamide
CID 109017967
N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109145629
aziridin-1-yl-(1,1-dioxothiolan-3-yl)methanone
CID 130667300
N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(morpholine-4-carbonyl)cyclohexane-1-carboxamide
CID 109146781
methyl 3-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]piperidine-1-carboxylate
CID 110754305
1,3-bis(1,1-dioxothiolan-3-yl)-1,3-dimethylurea
CID 108989373
4-N-(1,1-dioxothiolan-3-yl)-4-N-methyl-1-N-(4-methylphenyl)cyclohexane-1,4-dicarboxamide
CID 109149268
4-(1-propanoylpiperidine-4-carbonyl)piperazine-1-carbaldehyde
CID 113003741
N-(1,1-dioxothiolan-3-yl)-N-methylthiane-3-carboxamide
CID 110852968
1-[(3R)-1,1-dioxothiolan-3-yl]-1,3,3-trimethylurea
CID 7282876
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylcarbamothioate
CID 7059128

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-4-(4-formylpiperazine-1-carbonyl)-N-methylcyclohexane-1-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-4-(4-formylpiperazine-1-carbonyl)-N-methylcyclohexane-1-carboxamide (CID 109147609) is N-(1,1-dioxothiolan-3-yl)-4-(4-formylpiperazine-1-carbonyl)-N-methylcyclohexane-1-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-4-(4-formylpiperazine-1-carbonyl)-N-methylcyclohexane-1-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-4-(4-formylpiperazine-1-carbonyl)-N-methylcyclohexane-1-carboxamide is CN(C(=O)C1CCC(C(=O)N2CCN(C=O)CC2)CC1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-4-(4-formylpiperazine-1-carbonyl)-N-methylcyclohexane-1-carboxamide?
The InChIKey is LYBXRQLDLJKCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O5S/c1-19(16-6-11-27(25,26)12-16)17(23)14-2-4-15(5-3-14)18(24)21-9-7-20(13-22)8-10-21/h13-16H,2-12H2,1H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-4-(4-formylpiperazine-1-carbonyl)-N-methylcyclohexane-1-carboxamide?
N-(1,1-dioxothiolan-3-yl)-4-(4-formylpiperazine-1-carbonyl)-N-methylcyclohexane-1-carboxamide has a molecular weight of 399.51 g/mol, XLogP of -0.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-4-(4-formylpiperazine-1-carbonyl)-N-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 109147609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).