N-[5-(4-aminobutyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide

C10H18N4OS — CID 82176715

IUPACN-[5-(4-aminobutyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nnc(CCCCN)s1
InChIInChI=1S/C10H18N4OS/c1-7(2)9(15)12-10-14-13-8(16-10)5-3-4-6-11/h7H,3-6,11H2,1-2H3,(H,12,14,15)
InChIKeyXRAURPBXFAOURN-UHFFFAOYSA-N
MW242.35 g/mol
LogP1.41
Rot. Bonds6

About N-[5-(4-aminobutyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide

N-[5-(4-aminobutyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide (PubChem CID 82176715) has the molecular formula C10H18N4OS and a molecular weight of 242.35 g/mol. Its IUPAC name is N-[5-(4-aminobutyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[5-(4-aminobutyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
PubChem CID82176715
Molecular FormulaC10H18N4OS
Molecular Weight242.35 g/mol
Exact Mass242.12
IUPAC NameN-[5-(4-aminobutyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nnc(CCCCN)s1
InChIInChI=1S/C10H18N4OS/c1-7(2)9(15)12-10-14-13-8(16-10)5-3-4-6-11/h7H,3-6,11H2,1-2H3,(H,12,14,15)
InChIKeyXRAURPBXFAOURN-UHFFFAOYSA-N
XLogP1.41
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.35
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-methylbutanamide
CID 132962669
N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 734582
N-[5-(3-aminopropyl)-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
CID 82176550
2-amino-N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-methylpentanamide;hydrochloride
CID 119678026
2-hydroxy-N-[5-[4-(1,3,4-thiadiazol-2-yl)butyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 134302640
N-[5-(3-aminopropyl)-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide
CID 82176519
7-amino-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]heptanamide;hydrochloride
CID 119677029
2-amino-N-[5-[4-[5-(2-amino-2-phenylacetyl)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 123326629
(2R)-2-methoxy-N-[5-[4-[5-[(2-methoxy-2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 134302619
methyl 4-[5-[(2-amino-3-methylpentanoyl)amino]-1,3,4-thiadiazol-2-yl]butanoate;hydrochloride
CID 119796360
methyl 4-[5-[[(2S)-2-amino-4-methylpentanoyl]amino]-1,3,4-thiadiazol-2-yl]butanoate;hydrochloride
CID 119796372
N-(5-pentadecyl-1,3,4-thiadiazol-2-yl)acetamide
CID 5080643

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-aminobutyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide?
The IUPAC name of N-[5-(4-aminobutyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide (CID 82176715) is N-[5-(4-aminobutyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide.
What is the SMILES notation for N-[5-(4-aminobutyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[5-(4-aminobutyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide is CC(C)C(=O)Nc1nnc(CCCCN)s1.
What is the InChIKey of N-[5-(4-aminobutyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide?
The InChIKey is XRAURPBXFAOURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4OS/c1-7(2)9(15)12-10-14-13-8(16-10)5-3-4-6-11/h7H,3-6,11H2,1-2H3,(H,12,14,15).
What are the key properties of N-[5-(4-aminobutyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide?
N-[5-(4-aminobutyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide has a molecular weight of 242.35 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-aminobutyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide is sourced from PubChem (CID 82176715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).