(2S)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(7H-purin-6-yl)propanamide

C13H14N8OS2 — CID 41103524

IUPAC(2S)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(7H-purin-6-yl)propanamide
SMILESC[C@H](Sc1nnc(NC2CC2)s1)C(=O)Nc1ncnc2nc[nH]c12
InChIInChI=1S/C13H14N8OS2/c1-6(23-13-21-20-12(24-13)18-7-2-3-7)11(22)19-10-8-9(15-4-14-8)16-5-17-10/h4-7H,2-3H2,1H3,(H,18,20)(H2,14,15,16,17,19,22)/t6-/m0/s1
InChIKeyKMCFHQSKNWUQCP-LURJTMIESA-N
MW362.44 g/mol
LogP1.90
Rot. Bonds6

About (2S)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(7H-purin-6-yl)propanamide

(2S)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(7H-purin-6-yl)propanamide (PubChem CID 41103524) has the molecular formula C13H14N8OS2 and a molecular weight of 362.44 g/mol. Its IUPAC name is (2S)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(7H-purin-6-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(7H-purin-6-yl)propanamide
PubChem CID41103524
Molecular FormulaC13H14N8OS2
Molecular Weight362.44 g/mol
Exact Mass362.07
IUPAC Name(2S)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(7H-purin-6-yl)propanamide
SMILESC[C@H](Sc1nnc(NC2CC2)s1)C(=O)Nc1ncnc2nc[nH]c12
InChIInChI=1S/C13H14N8OS2/c1-6(23-13-21-20-12(24-13)18-7-2-3-7)11(22)19-10-8-9(15-4-14-8)16-5-17-10/h4-7H,2-3H2,1H3,(H,18,20)(H2,14,15,16,17,19,22)/t6-/m0/s1
InChIKeyKMCFHQSKNWUQCP-LURJTMIESA-N
XLogP1.90
TPSA121.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(7H-purin-6-yl)propanamide with MolForge

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Related Compounds

2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,5-dichloro-2-pyridinyl)propanamide
CID 60543309
(2S)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)propanamide
CID 8674662
(2S)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 8674591
N-(4-acetylphenyl)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 51190893
(2S)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-ethoxyphenyl)propanamide
CID 8972846
(2R)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-ethoxyphenyl)propanamide
CID 8972836
2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide
CID 46815098
(2S)-N-(3-acetylphenyl)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8674513
(2S)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3-dichlorophenyl)propanamide
CID 9120528
(2S)-2-chloro-N-(7H-purin-6-yl)propanamide
CID 41214843
(2S)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxyethyl)propanamide
CID 9378448
N-(1,3-benzodioxol-5-yl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 4264328

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(7H-purin-6-yl)propanamide?
The IUPAC name of (2S)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(7H-purin-6-yl)propanamide (CID 41103524) is (2S)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(7H-purin-6-yl)propanamide.
What is the SMILES notation for (2S)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(7H-purin-6-yl)propanamide?
The canonical SMILES for (2S)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(7H-purin-6-yl)propanamide is C[C@H](Sc1nnc(NC2CC2)s1)C(=O)Nc1ncnc2nc[nH]c12.
What is the InChIKey of (2S)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(7H-purin-6-yl)propanamide?
The InChIKey is KMCFHQSKNWUQCP-LURJTMIESA-N. The full InChI is InChI=1S/C13H14N8OS2/c1-6(23-13-21-20-12(24-13)18-7-2-3-7)11(22)19-10-8-9(15-4-14-8)16-5-17-10/h4-7H,2-3H2,1H3,(H,18,20)(H2,14,15,16,17,19,22)/t6-/m0/s1.
What are the key properties of (2S)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(7H-purin-6-yl)propanamide?
(2S)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(7H-purin-6-yl)propanamide has a molecular weight of 362.44 g/mol, XLogP of 1.90, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(7H-purin-6-yl)propanamide is sourced from PubChem (CID 41103524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).