(2S)-N-(2-acetylphenyl)-2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]propanamide

C17H22N6O2S — CID 41187420

IUPAC(2S)-N-(2-acetylphenyl)-2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]propanamide
SMILESCC(=O)c1ccccc1NC(=O)[C@H](C)SCc1nc(N)nc(N(C)C)n1
InChIInChI=1S/C17H22N6O2S/c1-10(24)12-7-5-6-8-13(12)19-15(25)11(2)26-9-14-20-16(18)22-17(21-14)23(3)4/h5-8,11H,9H2,1-4H3,(H,19,25)(H2,18,20,21,22)/t11-/m0/s1
InChIKeyAVGWVZVCIBLQKU-NSHDSACASA-N
MW374.47 g/mol
LogP1.98
Rot. Bonds7

About (2S)-N-(2-acetylphenyl)-2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]propanamide

(2S)-N-(2-acetylphenyl)-2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]propanamide (PubChem CID 41187420) has the molecular formula C17H22N6O2S and a molecular weight of 374.47 g/mol. Its IUPAC name is (2S)-N-(2-acetylphenyl)-2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(2-acetylphenyl)-2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]propanamide
PubChem CID41187420
Molecular FormulaC17H22N6O2S
Molecular Weight374.47 g/mol
Exact Mass374.15
IUPAC Name(2S)-N-(2-acetylphenyl)-2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]propanamide
SMILESCC(=O)c1ccccc1NC(=O)[C@H](C)SCc1nc(N)nc(N(C)C)n1
InChIInChI=1S/C17H22N6O2S/c1-10(24)12-7-5-6-8-13(12)19-15(25)11(2)26-9-14-20-16(18)22-17(21-14)23(3)4/h5-8,11H,9H2,1-4H3,(H,19,25)(H2,18,20,21,22)/t11-/m0/s1
InChIKeyAVGWVZVCIBLQKU-NSHDSACASA-N
XLogP1.98
TPSA114.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-N-(2-acetylphenyl)-2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]propanamide with MolForge

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Related Compounds

2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(2,4-difluorophenyl)propanamide
CID 17412417
(2R)-2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 41176329
(2R)-2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-[(4-fluorophenyl)methyl]propanamide
CID 40879933
2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(2-chlorophenyl)propanamide
CID 55436713
N-(2-bromo-4-methylphenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]propanamide
CID 86910231
[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
CID 9461185
2-[[(2R)-2-benzylsulfanylpropanoyl]amino]benzoic acid
CID 9349511
2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-N-methyl-N-phenylpropanamide
CID 87033416
2-(2-benzylsulfanylpropanoylamino)-N-propan-2-ylbenzamide
CID 55778353
(2S)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]propanamide
CID 40789333
2-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-phenylpropanamide
CID 55506651
(2R)-N-(3-chloro-4-fluorophenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]propanamide
CID 41022283

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-acetylphenyl)-2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]propanamide?
The IUPAC name of (2S)-N-(2-acetylphenyl)-2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]propanamide (CID 41187420) is (2S)-N-(2-acetylphenyl)-2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(2-acetylphenyl)-2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]propanamide?
The canonical SMILES for (2S)-N-(2-acetylphenyl)-2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]propanamide is CC(=O)c1ccccc1NC(=O)[C@H](C)SCc1nc(N)nc(N(C)C)n1.
What is the InChIKey of (2S)-N-(2-acetylphenyl)-2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]propanamide?
The InChIKey is AVGWVZVCIBLQKU-NSHDSACASA-N. The full InChI is InChI=1S/C17H22N6O2S/c1-10(24)12-7-5-6-8-13(12)19-15(25)11(2)26-9-14-20-16(18)22-17(21-14)23(3)4/h5-8,11H,9H2,1-4H3,(H,19,25)(H2,18,20,21,22)/t11-/m0/s1.
What are the key properties of (2S)-N-(2-acetylphenyl)-2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]propanamide?
(2S)-N-(2-acetylphenyl)-2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]propanamide has a molecular weight of 374.47 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-acetylphenyl)-2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]propanamide is sourced from PubChem (CID 41187420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).