(2R)-2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

C17H17N5O3S2 — CID 7272654

IUPAC(2R)-2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
SMILESC[C@@H](Sc1nnc(-c2cccs2)n1N)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H17N5O3S2/c1-10(27-17-21-20-15(22(17)18)14-3-2-8-26-14)16(23)19-11-4-5-12-13(9-11)25-7-6-24-12/h2-5,8-10H,6-7,18H2,1H3,(H,19,23)/t10-/m1/s1
InChIKeyCGTUZTQVSQBVQY-SNVBAGLBSA-N
MW403.49 g/mol
LogP2.61
Rot. Bonds5

About (2R)-2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

(2R)-2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide (PubChem CID 7272654) has the molecular formula C17H17N5O3S2 and a molecular weight of 403.49 g/mol. Its IUPAC name is (2R)-2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide.

Molecular Properties

Compound Name(2R)-2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
PubChem CID7272654
Molecular FormulaC17H17N5O3S2
Molecular Weight403.49 g/mol
Exact Mass403.08
IUPAC Name(2R)-2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
SMILESC[C@@H](Sc1nnc(-c2cccs2)n1N)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H17N5O3S2/c1-10(27-17-21-20-15(22(17)18)14-3-2-8-26-14)16(23)19-11-4-5-12-13(9-11)25-7-6-24-12/h2-5,8-10H,6-7,18H2,1H3,(H,19,23)/t10-/m1/s1
InChIKeyCGTUZTQVSQBVQY-SNVBAGLBSA-N
XLogP2.61
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2R)-2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide with MolForge

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Related Compounds

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CID 41167710
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(2S)-N-(1,3-benzodioxol-5-yl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
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(2S)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 25388217
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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
The IUPAC name of (2R)-2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide (CID 7272654) is (2R)-2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide.
What is the SMILES notation for (2R)-2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
The canonical SMILES for (2R)-2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide is C[C@@H](Sc1nnc(-c2cccs2)n1N)C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of (2R)-2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
The InChIKey is CGTUZTQVSQBVQY-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H17N5O3S2/c1-10(27-17-21-20-15(22(17)18)14-3-2-8-26-14)16(23)19-11-4-5-12-13(9-11)25-7-6-24-12/h2-5,8-10H,6-7,18H2,1H3,(H,19,23)/t10-/m1/s1.
What are the key properties of (2R)-2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
(2R)-2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide has a molecular weight of 403.49 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide is sourced from PubChem (CID 7272654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).