(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylpropanamide

C21H27N3O3S — CID 7492482

About (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylpropanamide

(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylpropanamide (PubChem CID 7492482) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylpropanamide
• PubChem CID: 7492482
• Molecular Formula: C21H27N3O3S
• Molecular Weight: 401.53 g/mol
• Exact Mass: 401.18
• IUPAC Name: (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylpropanamide
• SMILES: Cc1nc(S[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)n(C2CCCC2)c1C
• InChI: InChI=1S/C21H27N3O3S/c1-13-14(2)24(17-6-4-5-7-17)21(23-13)28-15(3)20(25)22-11-16-8-9-18-19(10-16)27-12-26-18/h8-10,15,17H,4-7,11-12H2,1-3H3,(H,22,25)/t15-/m1/s1
• InChIKey: JCVBRTGXSFMPBV-OAHLLOKOSA-N
• XLogP: 4.14
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.53
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylpropanamide?

The IUPAC name of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylpropanamide (CID 7492482) is (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylpropanamide.

What is the SMILES notation for (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylpropanamide?

The canonical SMILES for (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylpropanamide is Cc1nc(S[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)n(C2CCCC2)c1C.

What is the InChIKey of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylpropanamide?

The InChIKey is JCVBRTGXSFMPBV-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-13-14(2)24(17-6-4-5-7-17)21(23-13)28-15(3)20(25)22-11-16-8-9-18-19(10-16)27-12-26-18/h8-10,15,17H,4-7,11-12H2,1-3H3,(H,22,25)/t15-/m1/s1.

What are the key properties of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylpropanamide?

(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylpropanamide has a molecular weight of 401.53 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylpropanamide is sourced from PubChem (CID 7492482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).