(2S)-N-(5-chloro-2-methoxyphenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide

C13H15ClN6O2S — CID 7415744

IUPAC(2S)-N-(5-chloro-2-methoxyphenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide
SMILESCOc1ccc(Cl)cc1NC(=O)[C@H](C)Sc1nc(N)nc(N)n1
InChIInChI=1S/C13H15ClN6O2S/c1-6(23-13-19-11(15)18-12(16)20-13)10(21)17-8-5-7(14)3-4-9(8)22-2/h3-6H,1-2H3,(H,17,21)(H4,15,16,18,19,20)/t6-/m0/s1
InChIKeyKNBLPCXZCZYTPI-LURJTMIESA-N
MW354.82 g/mol
LogP1.82
Rot. Bonds5

About (2S)-N-(5-chloro-2-methoxyphenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide

(2S)-N-(5-chloro-2-methoxyphenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide (PubChem CID 7415744) has the molecular formula C13H15ClN6O2S and a molecular weight of 354.82 g/mol. Its IUPAC name is (2S)-N-(5-chloro-2-methoxyphenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(5-chloro-2-methoxyphenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide
PubChem CID7415744
Molecular FormulaC13H15ClN6O2S
Molecular Weight354.82 g/mol
Exact Mass354.07
IUPAC Name(2S)-N-(5-chloro-2-methoxyphenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide
SMILESCOc1ccc(Cl)cc1NC(=O)[C@H](C)Sc1nc(N)nc(N)n1
InChIInChI=1S/C13H15ClN6O2S/c1-6(23-13-19-11(15)18-12(16)20-13)10(21)17-8-5-7(14)3-4-9(8)22-2/h3-6H,1-2H3,(H,17,21)(H4,15,16,18,19,20)/t6-/m0/s1
InChIKeyKNBLPCXZCZYTPI-LURJTMIESA-N
XLogP1.82
TPSA129.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.82
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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(2S)-2-amino-N-(5-chloro-2-methoxyphenyl)propanamide;hydrochloride
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2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-(2-fluorophenyl)propanamide
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(2R)-N-(5-chloro-2-methoxyphenyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide
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(2S)-N-(5-chloro-2-methoxyphenyl)-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(5-chloro-2-methoxyphenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide?
The IUPAC name of (2S)-N-(5-chloro-2-methoxyphenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide (CID 7415744) is (2S)-N-(5-chloro-2-methoxyphenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(5-chloro-2-methoxyphenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(5-chloro-2-methoxyphenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide is COc1ccc(Cl)cc1NC(=O)[C@H](C)Sc1nc(N)nc(N)n1.
What is the InChIKey of (2S)-N-(5-chloro-2-methoxyphenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide?
The InChIKey is KNBLPCXZCZYTPI-LURJTMIESA-N. The full InChI is InChI=1S/C13H15ClN6O2S/c1-6(23-13-19-11(15)18-12(16)20-13)10(21)17-8-5-7(14)3-4-9(8)22-2/h3-6H,1-2H3,(H,17,21)(H4,15,16,18,19,20)/t6-/m0/s1.
What are the key properties of (2S)-N-(5-chloro-2-methoxyphenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide?
(2S)-N-(5-chloro-2-methoxyphenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide has a molecular weight of 354.82 g/mol, XLogP of 1.82, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(5-chloro-2-methoxyphenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 7415744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).