3-[2-(2,2-dimethylpropylamino)cyclopropyl]-N-(1,1-dioxothian-4-yl)benzamide

C20H30N2O3S — CID 118304741

IUPAC3-[2-(2,2-dimethylpropylamino)cyclopropyl]-N-(1,1-dioxothian-4-yl)benzamide
SMILESCC(C)(C)CNC1CC1c1cccc(C(=O)NC2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C20H30N2O3S/c1-20(2,3)13-21-18-12-17(18)14-5-4-6-15(11-14)19(23)22-16-7-9-26(24,25)10-8-16/h4-6,11,16-18,21H,7-10,12-13H2,1-3H3,(H,22,23)
InChIKeyIIOFTVDKQSVFIM-UHFFFAOYSA-N
MW378.54 g/mol
LogP2.49
Rot. Bonds5

About 3-[2-(2,2-dimethylpropylamino)cyclopropyl]-N-(1,1-dioxothian-4-yl)benzamide

3-[2-(2,2-dimethylpropylamino)cyclopropyl]-N-(1,1-dioxothian-4-yl)benzamide (PubChem CID 118304741) has the molecular formula C20H30N2O3S and a molecular weight of 378.54 g/mol. Its IUPAC name is 3-[2-(2,2-dimethylpropylamino)cyclopropyl]-N-(1,1-dioxothian-4-yl)benzamide.

Molecular Properties

Compound Name3-[2-(2,2-dimethylpropylamino)cyclopropyl]-N-(1,1-dioxothian-4-yl)benzamide
PubChem CID118304741
Molecular FormulaC20H30N2O3S
Molecular Weight378.54 g/mol
Exact Mass378.20
IUPAC Name3-[2-(2,2-dimethylpropylamino)cyclopropyl]-N-(1,1-dioxothian-4-yl)benzamide
SMILESCC(C)(C)CNC1CC1c1cccc(C(=O)NC2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C20H30N2O3S/c1-20(2,3)13-21-18-12-17(18)14-5-4-6-15(11-14)19(23)22-16-7-9-26(24,25)10-8-16/h4-6,11,16-18,21H,7-10,12-13H2,1-3H3,(H,22,23)
InChIKeyIIOFTVDKQSVFIM-UHFFFAOYSA-N
XLogP2.49
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2-dimethylpropylamino)cyclopropyl]-N-(1,1-dioxothian-4-yl)benzamide?
The IUPAC name of 3-[2-(2,2-dimethylpropylamino)cyclopropyl]-N-(1,1-dioxothian-4-yl)benzamide (CID 118304741) is 3-[2-(2,2-dimethylpropylamino)cyclopropyl]-N-(1,1-dioxothian-4-yl)benzamide.
What is the SMILES notation for 3-[2-(2,2-dimethylpropylamino)cyclopropyl]-N-(1,1-dioxothian-4-yl)benzamide?
The canonical SMILES for 3-[2-(2,2-dimethylpropylamino)cyclopropyl]-N-(1,1-dioxothian-4-yl)benzamide is CC(C)(C)CNC1CC1c1cccc(C(=O)NC2CCS(=O)(=O)CC2)c1.
What is the InChIKey of 3-[2-(2,2-dimethylpropylamino)cyclopropyl]-N-(1,1-dioxothian-4-yl)benzamide?
The InChIKey is IIOFTVDKQSVFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3S/c1-20(2,3)13-21-18-12-17(18)14-5-4-6-15(11-14)19(23)22-16-7-9-26(24,25)10-8-16/h4-6,11,16-18,21H,7-10,12-13H2,1-3H3,(H,22,23).
What are the key properties of 3-[2-(2,2-dimethylpropylamino)cyclopropyl]-N-(1,1-dioxothian-4-yl)benzamide?
3-[2-(2,2-dimethylpropylamino)cyclopropyl]-N-(1,1-dioxothian-4-yl)benzamide has a molecular weight of 378.54 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2-dimethylpropylamino)cyclopropyl]-N-(1,1-dioxothian-4-yl)benzamide is sourced from PubChem (CID 118304741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).