(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide

C21H20N2O3S2 — CID 7804899

IUPAC(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide
SMILESCc1ccc(-c2csc(S[C@@H](C)C(=O)NCc3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C21H20N2O3S2/c1-13-3-6-16(7-4-13)17-11-27-21(23-17)28-14(2)20(24)22-10-15-5-8-18-19(9-15)26-12-25-18/h3-9,11,14H,10,12H2,1-2H3,(H,22,24)/t14-/m0/s1
InChIKeyHURBNEGLOMPFES-AWEZNQCLSA-N
MW412.54 g/mol
LogP4.64
Rot. Bonds6

About (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide

(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide (PubChem CID 7804899) has the molecular formula C21H20N2O3S2 and a molecular weight of 412.54 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide
PubChem CID7804899
Molecular FormulaC21H20N2O3S2
Molecular Weight412.54 g/mol
Exact Mass412.09
IUPAC Name(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide
SMILESCc1ccc(-c2csc(S[C@@H](C)C(=O)NCc3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C21H20N2O3S2/c1-13-3-6-16(7-4-13)17-11-27-21(23-17)28-14(2)20(24)22-10-15-5-8-18-19(9-15)26-12-25-18/h3-9,11,14H,10,12H2,1-2H3,(H,22,24)/t14-/m0/s1
InChIKeyHURBNEGLOMPFES-AWEZNQCLSA-N
XLogP4.64
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dimethylphenyl)sulfanylpropanamide
CID 2639880
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 2615819
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 3983625
(2R)-N-benzyl-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]propanamide
CID 7837092
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 1265699
2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 4814207
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2,3,4,5,6-pentafluorophenyl)sulfanylpropanamide
CID 7467349
(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-(2-methylquinazolin-4-yl)sulfanylpropanamide
CID 7144873
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 40880961
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanylpropanamide
CID 40718117
(2S)-N-[(4-methoxyphenyl)methyl]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]propanamide
CID 7837093

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide (CID 7804899) is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide is Cc1ccc(-c2csc(S[C@@H](C)C(=O)NCc3ccc4c(c3)OCO4)n2)cc1.
What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide?
The InChIKey is HURBNEGLOMPFES-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H20N2O3S2/c1-13-3-6-16(7-4-13)17-11-27-21(23-17)28-14(2)20(24)22-10-15-5-8-18-19(9-15)26-12-25-18/h3-9,11,14H,10,12H2,1-2H3,(H,22,24)/t14-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide?
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide has a molecular weight of 412.54 g/mol, XLogP of 4.64, 6 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-ylmethyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 7804899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).