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

C13H23N5O2S2 — CID 9374078

IUPAC(2S)-N-methyl-2-[[5-(3-morpholin-4-ylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESCNC(=O)[C@H](C)Sc1nnc(NCCCN2CCOCC2)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)/t10-/m0/s1
InChIKeyBZZRHSIXSVLHJV-JTQLQIEISA-N
MW345.49 g/mol
LogP0.90
Rot. Bonds8

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

(2S)-N-methyl-2-[[5-(3-morpholin-4-ylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (PubChem CID 9374078) has the molecular formula C13H23N5O2S2 and a molecular weight of 345.49 g/mol. Its IUPAC name is (2S)-N-methyl-2-[[5-(3-morpholin-4-ylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-methyl-2-[[5-(3-morpholin-4-ylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
PubChem CID9374078
Molecular FormulaC13H23N5O2S2
Molecular Weight345.49 g/mol
Exact Mass345.13
IUPAC Name(2S)-N-methyl-2-[[5-(3-morpholin-4-ylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESCNC(=O)[C@H](C)Sc1nnc(NCCCN2CCOCC2)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)/t10-/m0/s1
InChIKeyBZZRHSIXSVLHJV-JTQLQIEISA-N
XLogP0.90
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-ylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-N-methyl-2-[[5-(3-morpholin-4-ylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (CID 9374078) is (2S)-N-methyl-2-[[5-(3-morpholin-4-ylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-methyl-2-[[5-(3-morpholin-4-ylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-methyl-2-[[5-(3-morpholin-4-ylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is CNC(=O)[C@H](C)Sc1nnc(NCCCN2CCOCC2)s1.
What is the InChIKey of (2S)-N-methyl-2-[[5-(3-morpholin-4-ylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The InChIKey is BZZRHSIXSVLHJV-JTQLQIEISA-N. 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)/t10-/m0/s1.
What are the key properties of (2S)-N-methyl-2-[[5-(3-morpholin-4-ylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
(2S)-N-methyl-2-[[5-(3-morpholin-4-ylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 345.49 g/mol, XLogP of 0.90, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-methyl-2-[[5-(3-morpholin-4-ylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 9374078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).