(2S)-2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(methylcarbamoyl)propanamide

C11H19N5O2S2 — CID 9101909

IUPAC(2S)-2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
SMILESCCCCNc1nnc(S[C@@H](C)C(=O)NC(=O)NC)s1
InChIInChI=1S/C11H19N5O2S2/c1-4-5-6-13-10-15-16-11(20-10)19-7(2)8(17)14-9(18)12-3/h7H,4-6H2,1-3H3,(H,13,15)(H2,12,14,17,18)/t7-/m0/s1
InChIKeyHKMZKGQELZHAGX-ZETCQYMHSA-N
MW317.44 g/mol
LogP1.69
Rot. Bonds7

About (2S)-2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(methylcarbamoyl)propanamide

(2S)-2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(methylcarbamoyl)propanamide (PubChem CID 9101909) has the molecular formula C11H19N5O2S2 and a molecular weight of 317.44 g/mol. Its IUPAC name is (2S)-2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(methylcarbamoyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
PubChem CID9101909
Molecular FormulaC11H19N5O2S2
Molecular Weight317.44 g/mol
Exact Mass317.10
IUPAC Name(2S)-2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
SMILESCCCCNc1nnc(S[C@@H](C)C(=O)NC(=O)NC)s1
InChIInChI=1S/C11H19N5O2S2/c1-4-5-6-13-10-15-16-11(20-10)19-7(2)8(17)14-9(18)12-3/h7H,4-6H2,1-3H3,(H,13,15)(H2,12,14,17,18)/t7-/m0/s1
InChIKeyHKMZKGQELZHAGX-ZETCQYMHSA-N
XLogP1.69
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 18101301
2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 18091281
2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
CID 16500144
N-(cyclohexylcarbamoyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 46826377
(2R)-2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(methylcarbamoyl)propanamide
CID 7999866
(2S)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 9378718
2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2-chlorophenyl)methyl]propanamide
CID 18091282
2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 4814966
(2S)-N,N-dimethyl-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 9378732
(2S)-N-phenyl-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8911091
N-(3-ethoxypropyl)-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 47145637
N'-[(2S)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]benzohydrazide
CID 8911593

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(methylcarbamoyl)propanamide?
The IUPAC name of (2S)-2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(methylcarbamoyl)propanamide (CID 9101909) is (2S)-2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(methylcarbamoyl)propanamide.
What is the SMILES notation for (2S)-2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(methylcarbamoyl)propanamide?
The canonical SMILES for (2S)-2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(methylcarbamoyl)propanamide is CCCCNc1nnc(S[C@@H](C)C(=O)NC(=O)NC)s1.
What is the InChIKey of (2S)-2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(methylcarbamoyl)propanamide?
The InChIKey is HKMZKGQELZHAGX-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H19N5O2S2/c1-4-5-6-13-10-15-16-11(20-10)19-7(2)8(17)14-9(18)12-3/h7H,4-6H2,1-3H3,(H,13,15)(H2,12,14,17,18)/t7-/m0/s1.
What are the key properties of (2S)-2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(methylcarbamoyl)propanamide?
(2S)-2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(methylcarbamoyl)propanamide has a molecular weight of 317.44 g/mol, XLogP of 1.69, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(methylcarbamoyl)propanamide is sourced from PubChem (CID 9101909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).