(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpropanamide

C21H21N3O4S — CID 40518471

IUPAC(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpropanamide
SMILESCOc1ccc(-n2ccnc2S[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H21N3O4S/c1-14(20(25)23-12-15-3-8-18-19(11-15)28-13-27-18)29-21-22-9-10-24(21)16-4-6-17(26-2)7-5-16/h3-11,14H,12-13H2,1-2H3,(H,23,25)/t14-/m1/s1
InChIKeyKIJMHJRUDZOYHI-CQSZACIVSA-N
MW411.48 g/mol
LogP3.41
Rot. Bonds7

About (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpropanamide

(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpropanamide (PubChem CID 40518471) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpropanamide
PubChem CID40518471
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpropanamide
SMILESCOc1ccc(-n2ccnc2S[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H21N3O4S/c1-14(20(25)23-12-15-3-8-18-19(11-15)28-13-27-18)29-21-22-9-10-24(21)16-4-6-17(26-2)7-5-16/h3-11,14H,12-13H2,1-2H3,(H,23,25)/t14-/m1/s1
InChIKeyKIJMHJRUDZOYHI-CQSZACIVSA-N
XLogP3.41
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylpropanamide
CID 46806722
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanylpropanamide
CID 40718117
(2S)-2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)propanamide
CID 27959873
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 25444213
2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-N-prop-2-ynylpropanamide
CID 134038367
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2595622
(2S)-2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-N-methylpropanamide
CID 37286849
(2R)-2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-N-prop-2-enylpropanamide
CID 40675400
3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-methoxyphenyl)pyrazin-2-one
CID 46337486
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2633336
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2116224
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 5105945

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpropanamide?
The IUPAC name of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpropanamide (CID 40518471) is (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpropanamide.
What is the SMILES notation for (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpropanamide?
The canonical SMILES for (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpropanamide is COc1ccc(-n2ccnc2S[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpropanamide?
The InChIKey is KIJMHJRUDZOYHI-CQSZACIVSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-14(20(25)23-12-15-3-8-18-19(11-15)28-13-27-18)29-21-22-9-10-24(21)16-4-6-17(26-2)7-5-16/h3-11,14H,12-13H2,1-2H3,(H,23,25)/t14-/m1/s1.
What are the key properties of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpropanamide?
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpropanamide has a molecular weight of 411.48 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpropanamide is sourced from PubChem (CID 40518471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).