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

C12H21N5O2S2 — CID 9374058

IUPACN-methyl-2-[[5-(3-morpholin-4-ylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCNC(=O)CSc1nnc(NCCCN2CCOCC2)s1
InChIInChI=1S/C12H21N5O2S2/c1-13-10(18)9-20-12-16-15-11(21-12)14-3-2-4-17-5-7-19-8-6-17/h2-9H2,1H3,(H,13,18)(H,14,15)
InChIKeyGXXHCAJCNPSLSO-UHFFFAOYSA-N
MW331.47 g/mol
LogP0.51
Rot. Bonds8

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

N-methyl-2-[[5-(3-morpholin-4-ylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 9374058) has the molecular formula C12H21N5O2S2 and a molecular weight of 331.47 g/mol. Its IUPAC name is N-methyl-2-[[5-(3-morpholin-4-ylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-methyl-2-[[5-(3-morpholin-4-ylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID9374058
Molecular FormulaC12H21N5O2S2
Molecular Weight331.47 g/mol
Exact Mass331.11
IUPAC NameN-methyl-2-[[5-(3-morpholin-4-ylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCNC(=O)CSc1nnc(NCCCN2CCOCC2)s1
InChIInChI=1S/C12H21N5O2S2/c1-13-10(18)9-20-12-16-15-11(21-12)14-3-2-4-17-5-7-19-8-6-17/h2-9H2,1H3,(H,13,18)(H,14,15)
InChIKeyGXXHCAJCNPSLSO-UHFFFAOYSA-N
XLogP0.51
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.47
LogP ≤ 50.51
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 N-methyl-2-[[5-(3-morpholin-4-ylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-methyl-2-[[5-(3-morpholin-4-ylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 9374058) is N-methyl-2-[[5-(3-morpholin-4-ylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-methyl-2-[[5-(3-morpholin-4-ylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-methyl-2-[[5-(3-morpholin-4-ylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is CNC(=O)CSc1nnc(NCCCN2CCOCC2)s1.
What is the InChIKey of N-methyl-2-[[5-(3-morpholin-4-ylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is GXXHCAJCNPSLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2S2/c1-13-10(18)9-20-12-16-15-11(21-12)14-3-2-4-17-5-7-19-8-6-17/h2-9H2,1H3,(H,13,18)(H,14,15).
What are the key properties of N-methyl-2-[[5-(3-morpholin-4-ylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-methyl-2-[[5-(3-morpholin-4-ylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 331.47 g/mol, XLogP of 0.51, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[[5-(3-morpholin-4-ylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 9374058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).