N,N'-bis(2,2-dimethyl-4-oxothiolan-3-yl)hexanediamide

C18H28N2O4S2 — CID 176657214

IUPACN,N'-bis(2,2-dimethyl-4-oxothiolan-3-yl)hexanediamide
SMILESCC1(C)SCC(=O)C1NC(=O)CCCCC(=O)NC1C(=O)CSC1(C)C
InChIInChI=1S/C18H28N2O4S2/c1-17(2)15(11(21)9-25-17)19-13(23)7-5-6-8-14(24)20-16-12(22)10-26-18(16,3)4/h15-16H,5-10H2,1-4H3,(H,19,23)(H,20,24)
InChIKeyMNNSFQRLQLMROM-UHFFFAOYSA-N
MW400.57 g/mol
LogP1.71
Rot. Bonds7

About N,N'-bis(2,2-dimethyl-4-oxothiolan-3-yl)hexanediamide

N,N'-bis(2,2-dimethyl-4-oxothiolan-3-yl)hexanediamide (PubChem CID 176657214) has the molecular formula C18H28N2O4S2 and a molecular weight of 400.57 g/mol. Its IUPAC name is N,N'-bis(2,2-dimethyl-4-oxothiolan-3-yl)hexanediamide.

Molecular Properties

Compound NameN,N'-bis(2,2-dimethyl-4-oxothiolan-3-yl)hexanediamide
PubChem CID176657214
Molecular FormulaC18H28N2O4S2
Molecular Weight400.57 g/mol
Exact Mass400.15
IUPAC NameN,N'-bis(2,2-dimethyl-4-oxothiolan-3-yl)hexanediamide
SMILESCC1(C)SCC(=O)C1NC(=O)CCCCC(=O)NC1C(=O)CSC1(C)C
InChIInChI=1S/C18H28N2O4S2/c1-17(2)15(11(21)9-25-17)19-13(23)7-5-6-8-14(24)20-16-12(22)10-26-18(16,3)4/h15-16H,5-10H2,1-4H3,(H,19,23)(H,20,24)
InChIKeyMNNSFQRLQLMROM-UHFFFAOYSA-N
XLogP1.71
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis(2,2-dimethyl-4-oxothiolan-3-yl)hexanediamide?
The IUPAC name of N,N'-bis(2,2-dimethyl-4-oxothiolan-3-yl)hexanediamide (CID 176657214) is N,N'-bis(2,2-dimethyl-4-oxothiolan-3-yl)hexanediamide.
What is the SMILES notation for N,N'-bis(2,2-dimethyl-4-oxothiolan-3-yl)hexanediamide?
The canonical SMILES for N,N'-bis(2,2-dimethyl-4-oxothiolan-3-yl)hexanediamide is CC1(C)SCC(=O)C1NC(=O)CCCCC(=O)NC1C(=O)CSC1(C)C.
What is the InChIKey of N,N'-bis(2,2-dimethyl-4-oxothiolan-3-yl)hexanediamide?
The InChIKey is MNNSFQRLQLMROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4S2/c1-17(2)15(11(21)9-25-17)19-13(23)7-5-6-8-14(24)20-16-12(22)10-26-18(16,3)4/h15-16H,5-10H2,1-4H3,(H,19,23)(H,20,24).
What are the key properties of N,N'-bis(2,2-dimethyl-4-oxothiolan-3-yl)hexanediamide?
N,N'-bis(2,2-dimethyl-4-oxothiolan-3-yl)hexanediamide has a molecular weight of 400.57 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(2,2-dimethyl-4-oxothiolan-3-yl)hexanediamide is sourced from PubChem (CID 176657214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).