2-[2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N,N-di(propan-2-yl)acetamide

C25H30N4O4S — CID 1440862

IUPAC2-[2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N,N-di(propan-2-yl)acetamide
SMILESCC(C)N(C(=O)Cn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2ccccc21)C(C)C
InChIInChI=1S/C25H30N4O4S/c1-16(2)29(17(3)4)24(31)13-28-20-8-6-5-7-19(20)27-25(28)34-14-23(30)26-12-18-9-10-21-22(11-18)33-15-32-21/h5-11,16-17H,12-15H2,1-4H3,(H,26,30)
InChIKeyHYBXAZNCQUCBDX-UHFFFAOYSA-N
MW482.61 g/mol
LogP3.82
Rot. Bonds9

About 2-[2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N,N-di(propan-2-yl)acetamide

2-[2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N,N-di(propan-2-yl)acetamide (PubChem CID 1440862) has the molecular formula C25H30N4O4S and a molecular weight of 482.61 g/mol. Its IUPAC name is 2-[2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N,N-di(propan-2-yl)acetamide.

Molecular Properties

Compound Name2-[2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N,N-di(propan-2-yl)acetamide
PubChem CID1440862
Molecular FormulaC25H30N4O4S
Molecular Weight482.61 g/mol
Exact Mass482.20
IUPAC Name2-[2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N,N-di(propan-2-yl)acetamide
SMILESCC(C)N(C(=O)Cn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2ccccc21)C(C)C
InChIInChI=1S/C25H30N4O4S/c1-16(2)29(17(3)4)24(31)13-28-20-8-6-5-7-19(20)27-25(28)34-14-23(30)26-12-18-9-10-21-22(11-18)33-15-32-21/h5-11,16-17H,12-15H2,1-4H3,(H,26,30)
InChIKeyHYBXAZNCQUCBDX-UHFFFAOYSA-N
XLogP3.82
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N,N-di(propan-2-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N,N-di(propan-2-yl)acetamide?
The IUPAC name of 2-[2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N,N-di(propan-2-yl)acetamide (CID 1440862) is 2-[2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N,N-di(propan-2-yl)acetamide.
What is the SMILES notation for 2-[2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N,N-di(propan-2-yl)acetamide?
The canonical SMILES for 2-[2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N,N-di(propan-2-yl)acetamide is CC(C)N(C(=O)Cn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2ccccc21)C(C)C.
What is the InChIKey of 2-[2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N,N-di(propan-2-yl)acetamide?
The InChIKey is HYBXAZNCQUCBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4S/c1-16(2)29(17(3)4)24(31)13-28-20-8-6-5-7-19(20)27-25(28)34-14-23(30)26-12-18-9-10-21-22(11-18)33-15-32-21/h5-11,16-17H,12-15H2,1-4H3,(H,26,30).
What are the key properties of 2-[2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N,N-di(propan-2-yl)acetamide?
2-[2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N,N-di(propan-2-yl)acetamide has a molecular weight of 482.61 g/mol, XLogP of 3.82, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N,N-di(propan-2-yl)acetamide is sourced from PubChem (CID 1440862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).