(2R)-2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-yl)propanamide

C23H21N5O3S — CID 41044649

IUPAC(2R)-2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-yl)propanamide
SMILESC[C@@H](Sc1nnc(Cc2cccc3ccccc23)n1N)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C23H21N5O3S/c1-14(22(29)25-17-9-10-19-20(12-17)31-13-30-19)32-23-27-26-21(28(23)24)11-16-7-4-6-15-5-2-3-8-18(15)16/h2-10,12,14H,11,13,24H2,1H3,(H,25,29)/t14-/m1/s1
InChIKeyNMKHKOZDIBWPSK-CQSZACIVSA-N
MW447.52 g/mol
LogP3.58
Rot. Bonds6

About (2R)-2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-yl)propanamide

(2R)-2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-yl)propanamide (PubChem CID 41044649) has the molecular formula C23H21N5O3S and a molecular weight of 447.52 g/mol. Its IUPAC name is (2R)-2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-yl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-yl)propanamide
PubChem CID41044649
Molecular FormulaC23H21N5O3S
Molecular Weight447.52 g/mol
Exact Mass447.14
IUPAC Name(2R)-2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-yl)propanamide
SMILESC[C@@H](Sc1nnc(Cc2cccc3ccccc23)n1N)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C23H21N5O3S/c1-14(22(29)25-17-9-10-19-20(12-17)31-13-30-19)32-23-27-26-21(28(23)24)11-16-7-4-6-15-5-2-3-8-18(15)16/h2-10,12,14H,11,13,24H2,1H3,(H,25,29)/t14-/m1/s1
InChIKeyNMKHKOZDIBWPSK-CQSZACIVSA-N
XLogP3.58
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 7240667
N-(3-acetylphenyl)-2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 3996524
(2S)-N-(1,3-benzodioxol-5-yl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2618403
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41008741
(2R)-N-(1,3-benzodioxol-5-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2515086
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41008732
(2S)-2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 51439041
(2R)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 2105871
(2S)-N-(1,3-benzodioxol-5-yl)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 7427760
(2R)-N-(1,3-benzodioxol-5-yl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7426837
(2S)-N-(1,3-benzodioxol-5-yl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7426836
(2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2470594

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-yl)propanamide?
The IUPAC name of (2R)-2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-yl)propanamide (CID 41044649) is (2R)-2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-yl)propanamide.
What is the SMILES notation for (2R)-2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-yl)propanamide?
The canonical SMILES for (2R)-2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-yl)propanamide is C[C@@H](Sc1nnc(Cc2cccc3ccccc23)n1N)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of (2R)-2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-yl)propanamide?
The InChIKey is NMKHKOZDIBWPSK-CQSZACIVSA-N. The full InChI is InChI=1S/C23H21N5O3S/c1-14(22(29)25-17-9-10-19-20(12-17)31-13-30-19)32-23-27-26-21(28(23)24)11-16-7-4-6-15-5-2-3-8-18(15)16/h2-10,12,14H,11,13,24H2,1H3,(H,25,29)/t14-/m1/s1.
What are the key properties of (2R)-2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-yl)propanamide?
(2R)-2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-yl)propanamide has a molecular weight of 447.52 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-yl)propanamide is sourced from PubChem (CID 41044649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).