(2S)-N-methyl-2-[[5-(3-morpholin-4-ium-4-ylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

C13H24N5O2S2+ — CID 9374077

IUPAC(2S)-N-methyl-2-[[5-(3-morpholin-4-ium-4-ylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESCNC(=O)[C@H](C)Sc1nnc(NCCC[NH+]2CCOCC2)s1
InChIInChI=1S/C13H23N5O2S2/c1-10(11(19)14-2)21-13-17-16-12(22-13)15-4-3-5-18-6-8-20-9-7-18/h10H,3-9H2,1-2H3,(H,14,19)(H,15,16)/p+1/t10-/m0/s1
InChIKeyBZZRHSIXSVLHJV-JTQLQIEISA-O
MW346.50 g/mol
LogP-0.52
Rot. Bonds8

About (2S)-N-methyl-2-[[5-(3-morpholin-4-ium-4-ylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

(2S)-N-methyl-2-[[5-(3-morpholin-4-ium-4-ylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (PubChem CID 9374077) has the molecular formula C13H24N5O2S2+ and a molecular weight of 346.50 g/mol. Its IUPAC name is (2S)-N-methyl-2-[[5-(3-morpholin-4-ium-4-ylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-methyl-2-[[5-(3-morpholin-4-ium-4-ylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
PubChem CID9374077
Molecular FormulaC13H24N5O2S2+
Molecular Weight346.50 g/mol
Exact Mass346.14
IUPAC Name(2S)-N-methyl-2-[[5-(3-morpholin-4-ium-4-ylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESCNC(=O)[C@H](C)Sc1nnc(NCCC[NH+]2CCOCC2)s1
InChIInChI=1S/C13H23N5O2S2/c1-10(11(19)14-2)21-13-17-16-12(22-13)15-4-3-5-18-6-8-20-9-7-18/h10H,3-9H2,1-2H3,(H,14,19)(H,15,16)/p+1/t10-/m0/s1
InChIKeyBZZRHSIXSVLHJV-JTQLQIEISA-O
XLogP-0.52
TPSA80.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 5-0.52
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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Frequently Asked Questions

What is the IUPAC name of (2S)-N-methyl-2-[[5-(3-morpholin-4-ium-4-ylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-N-methyl-2-[[5-(3-morpholin-4-ium-4-ylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (CID 9374077) is (2S)-N-methyl-2-[[5-(3-morpholin-4-ium-4-ylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-methyl-2-[[5-(3-morpholin-4-ium-4-ylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-methyl-2-[[5-(3-morpholin-4-ium-4-ylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is CNC(=O)[C@H](C)Sc1nnc(NCCC[NH+]2CCOCC2)s1.
What is the InChIKey of (2S)-N-methyl-2-[[5-(3-morpholin-4-ium-4-ylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The InChIKey is BZZRHSIXSVLHJV-JTQLQIEISA-O. The full InChI is InChI=1S/C13H23N5O2S2/c1-10(11(19)14-2)21-13-17-16-12(22-13)15-4-3-5-18-6-8-20-9-7-18/h10H,3-9H2,1-2H3,(H,14,19)(H,15,16)/p+1/t10-/m0/s1.
What are the key properties of (2S)-N-methyl-2-[[5-(3-morpholin-4-ium-4-ylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
(2S)-N-methyl-2-[[5-(3-morpholin-4-ium-4-ylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 346.50 g/mol, XLogP of -0.52, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-methyl-2-[[5-(3-morpholin-4-ium-4-ylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 9374077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).