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

C12H21N4O2S+ — CID 2068758

IUPAC2-methyl-N-[5-(2-morpholin-4-ium-4-ylethyl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESCC(C)C(=O)Nc1nnc(CC[NH+]2CCOCC2)s1
InChIInChI=1S/C12H20N4O2S/c1-9(2)11(17)13-12-15-14-10(19-12)3-4-16-5-7-18-8-6-16/h9H,3-8H2,1-2H3,(H,13,15,17)/p+1
InChIKeyGCDLNIVMNAXQAN-UHFFFAOYSA-O
MW285.39 g/mol
LogP-0.41
Rot. Bonds5

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

2-methyl-N-[5-(2-morpholin-4-ium-4-ylethyl)-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 2068758) has the molecular formula C12H21N4O2S+ and a molecular weight of 285.39 g/mol. Its IUPAC name is 2-methyl-N-[5-(2-morpholin-4-ium-4-ylethyl)-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[5-(2-morpholin-4-ium-4-ylethyl)-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID2068758
Molecular FormulaC12H21N4O2S+
Molecular Weight285.39 g/mol
Exact Mass285.14
IUPAC Name2-methyl-N-[5-(2-morpholin-4-ium-4-ylethyl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESCC(C)C(=O)Nc1nnc(CC[NH+]2CCOCC2)s1
InChIInChI=1S/C12H20N4O2S/c1-9(2)11(17)13-12-15-14-10(19-12)3-4-16-5-7-18-8-6-16/h9H,3-8H2,1-2H3,(H,13,15,17)/p+1
InChIKeyGCDLNIVMNAXQAN-UHFFFAOYSA-O
XLogP-0.41
TPSA68.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[5-(2-morpholin-4-ium-4-ylethyl)-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of 2-methyl-N-[5-(2-morpholin-4-ium-4-ylethyl)-1,3,4-thiadiazol-2-yl]propanamide (CID 2068758) is 2-methyl-N-[5-(2-morpholin-4-ium-4-ylethyl)-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for 2-methyl-N-[5-(2-morpholin-4-ium-4-ylethyl)-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for 2-methyl-N-[5-(2-morpholin-4-ium-4-ylethyl)-1,3,4-thiadiazol-2-yl]propanamide is CC(C)C(=O)Nc1nnc(CC[NH+]2CCOCC2)s1.
What is the InChIKey of 2-methyl-N-[5-(2-morpholin-4-ium-4-ylethyl)-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is GCDLNIVMNAXQAN-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H20N4O2S/c1-9(2)11(17)13-12-15-14-10(19-12)3-4-16-5-7-18-8-6-16/h9H,3-8H2,1-2H3,(H,13,15,17)/p+1.
What are the key properties of 2-methyl-N-[5-(2-morpholin-4-ium-4-ylethyl)-1,3,4-thiadiazol-2-yl]propanamide?
2-methyl-N-[5-(2-morpholin-4-ium-4-ylethyl)-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 285.39 g/mol, XLogP of -0.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[5-(2-morpholin-4-ium-4-ylethyl)-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 2068758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).