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

C20H25N3O3S — CID 40672630

IUPAC(2S)-N-(1,3-benzodioxol-5-yl)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylpropanamide
SMILESCc1nc(S[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)n(C2CCCC2)c1C
InChIInChI=1S/C20H25N3O3S/c1-12-13(2)23(16-6-4-5-7-16)20(21-12)27-14(3)19(24)22-15-8-9-17-18(10-15)26-11-25-17/h8-10,14,16H,4-7,11H2,1-3H3,(H,22,24)/t14-/m0/s1
InChIKeyDIBAHWITQCJXFC-AWEZNQCLSA-N
MW387.51 g/mol
LogP4.46
Rot. Bonds5

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

(2S)-N-(1,3-benzodioxol-5-yl)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylpropanamide (PubChem CID 40672630) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-yl)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzodioxol-5-yl)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylpropanamide
PubChem CID40672630
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC Name(2S)-N-(1,3-benzodioxol-5-yl)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylpropanamide
SMILESCc1nc(S[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)n(C2CCCC2)c1C
InChIInChI=1S/C20H25N3O3S/c1-12-13(2)23(16-6-4-5-7-16)20(21-12)27-14(3)19(24)22-15-8-9-17-18(10-15)26-11-25-17/h8-10,14,16H,4-7,11H2,1-3H3,(H,22,24)/t14-/m0/s1
InChIKeyDIBAHWITQCJXFC-AWEZNQCLSA-N
XLogP4.46
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylpropanamide
CID 7492482
N-(1,3-benzodioxol-5-yl)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylacetamide
CID 7492194
(2S)-N-(1,3-benzodioxol-5-yl)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8723222
(2S)-N-(3-acetylphenyl)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylpropanamide
CID 7492295
N-(3-acetylphenyl)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylpropanamide
CID 45354140
N-(3-chloro-4-cyanophenyl)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylpropanamide
CID 24500003
2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 42981298
(2R)-N-(1,3-benzodioxol-5-yl)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41157038
N-(1,3-benzodioxol-5-yl)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 4884445
(2R)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 41183132
(2R)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 8723221
(2R)-2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-cyclopropylpropanamide
CID 40657072

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylpropanamide?
The IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylpropanamide (CID 40672630) is (2S)-N-(1,3-benzodioxol-5-yl)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylpropanamide.
What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-yl)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylpropanamide?
The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-yl)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylpropanamide is Cc1nc(S[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)n(C2CCCC2)c1C.
What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-yl)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylpropanamide?
The InChIKey is DIBAHWITQCJXFC-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-12-13(2)23(16-6-4-5-7-16)20(21-12)27-14(3)19(24)22-15-8-9-17-18(10-15)26-11-25-17/h8-10,14,16H,4-7,11H2,1-3H3,(H,22,24)/t14-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzodioxol-5-yl)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylpropanamide?
(2S)-N-(1,3-benzodioxol-5-yl)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylpropanamide has a molecular weight of 387.51 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzodioxol-5-yl)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylpropanamide is sourced from PubChem (CID 40672630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).