(2S)-2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide

C21H25N5O2S — CID 51439041

IUPAC(2S)-2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
SMILESC[C@H](Sc1nnc(Cc2cccc3ccccc23)n1N)C(=O)NC[C@@H]1CCCO1
InChIInChI=1S/C21H25N5O2S/c1-14(20(27)23-13-17-9-5-11-28-17)29-21-25-24-19(26(21)22)12-16-8-4-7-15-6-2-3-10-18(15)16/h2-4,6-8,10,14,17H,5,9,11-13,22H2,1H3,(H,23,27)/t14-,17-/m0/s1
InChIKeyPEXYSNCTMRIQCC-YOEHRIQHSA-N
MW411.53 g/mol
LogP2.51
Rot. Bonds7

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

(2S)-2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide (PubChem CID 51439041) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is (2S)-2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
PubChem CID51439041
Molecular FormulaC21H25N5O2S
Molecular Weight411.53 g/mol
Exact Mass411.17
IUPAC Name(2S)-2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
SMILESC[C@H](Sc1nnc(Cc2cccc3ccccc23)n1N)C(=O)NC[C@@H]1CCCO1
InChIInChI=1S/C21H25N5O2S/c1-14(20(27)23-13-17-9-5-11-28-17)29-21-25-24-19(26(21)22)12-16-8-4-7-15-6-2-3-10-18(15)16/h2-4,6-8,10,14,17H,5,9,11-13,22H2,1H3,(H,23,27)/t14-,17-/m0/s1
InChIKeyPEXYSNCTMRIQCC-YOEHRIQHSA-N
XLogP2.51
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 41292027
(2S)-2-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 41292018
(2R)-2-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 41292022
2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 40782623
(2S)-2-[[4-amino-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 41036268
(2R)-2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 42051872
(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
2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone
CID 3660698
2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone
CID 2472712
(2R)-2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-yl)propanamide
CID 41044649
N-(oxolan-2-ylmethyl)-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 17485614

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide?
The IUPAC name of (2S)-2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide (CID 51439041) is (2S)-2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide.
What is the SMILES notation for (2S)-2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide?
The canonical SMILES for (2S)-2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide is C[C@H](Sc1nnc(Cc2cccc3ccccc23)n1N)C(=O)NC[C@@H]1CCCO1.
What is the InChIKey of (2S)-2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide?
The InChIKey is PEXYSNCTMRIQCC-YOEHRIQHSA-N. The full InChI is InChI=1S/C21H25N5O2S/c1-14(20(27)23-13-17-9-5-11-28-17)29-21-25-24-19(26(21)22)12-16-8-4-7-15-6-2-3-10-18(15)16/h2-4,6-8,10,14,17H,5,9,11-13,22H2,1H3,(H,23,27)/t14-,17-/m0/s1.
What are the key properties of (2S)-2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide?
(2S)-2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide has a molecular weight of 411.53 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide is sourced from PubChem (CID 51439041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).