N-[[5-(4-methylpentoxy)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine

C12H21N3OS — CID 80623297

IUPACN-[[5-(4-methylpentoxy)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine
SMILESCC(C)CCCOc1nnc(CNC2CC2)s1
InChIInChI=1S/C12H21N3OS/c1-9(2)4-3-7-16-12-15-14-11(17-12)8-13-10-5-6-10/h9-10,13H,3-8H2,1-2H3
InChIKeyPRNXYNNWTQMPHN-UHFFFAOYSA-N
MW255.39 g/mol
LogP2.61
Rot. Bonds8

About N-[[5-(4-methylpentoxy)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine

N-[[5-(4-methylpentoxy)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine (PubChem CID 80623297) has the molecular formula C12H21N3OS and a molecular weight of 255.39 g/mol. Its IUPAC name is N-[[5-(4-methylpentoxy)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[5-(4-methylpentoxy)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine
PubChem CID80623297
Molecular FormulaC12H21N3OS
Molecular Weight255.39 g/mol
Exact Mass255.14
IUPAC NameN-[[5-(4-methylpentoxy)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine
SMILESCC(C)CCCOc1nnc(CNC2CC2)s1
InChIInChI=1S/C12H21N3OS/c1-9(2)4-3-7-16-12-15-14-11(17-12)8-13-10-5-6-10/h9-10,13H,3-8H2,1-2H3
InChIKeyPRNXYNNWTQMPHN-UHFFFAOYSA-N
XLogP2.61
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 52.61
H-Bond Donors ≤ 51
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-pentoxy-1,3,4-thiadiazol-2-yl)methyl]cyclopropanamine
CID 80623515
N-methyl-1-[5-(4-methylpentoxy)-1,3,4-thiadiazol-2-yl]methanamine
CID 80624765
N-[[5-(cyclopropylmethoxy)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine
CID 80623934
N-[[5-(2-propoxyethoxy)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine
CID 80619952
N-[(5-pentan-2-yloxy-1,3,4-thiadiazol-2-yl)methyl]cyclopropanamine
CID 102985820
N-[[5-[(2-bromophenyl)methoxy]-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine
CID 82831997
N-[[5-(3-ethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine
CID 80620680
N-[[5-[4-(2-methoxyethyl)phenoxy]-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine
CID 80624253
N-[[5-(cyclopropylmethoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine
CID 80623626
N-[[3-bromo-4-(4-methylpentoxy)phenyl]methyl]cyclopropanamine
CID 83155824
1-(5-heptoxy-1,3,4-thiadiazol-2-yl)-N-methylmethanamine
CID 80623732
N-[[5-methyl-4-(4-methylpentoxymethyl)thiophen-2-yl]methyl]cyclopropanamine
CID 80728948

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-methylpentoxy)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[5-(4-methylpentoxy)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine (CID 80623297) is N-[[5-(4-methylpentoxy)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[5-(4-methylpentoxy)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[5-(4-methylpentoxy)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine is CC(C)CCCOc1nnc(CNC2CC2)s1.
What is the InChIKey of N-[[5-(4-methylpentoxy)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine?
The InChIKey is PRNXYNNWTQMPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3OS/c1-9(2)4-3-7-16-12-15-14-11(17-12)8-13-10-5-6-10/h9-10,13H,3-8H2,1-2H3.
What are the key properties of N-[[5-(4-methylpentoxy)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine?
N-[[5-(4-methylpentoxy)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine has a molecular weight of 255.39 g/mol, XLogP of 2.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-methylpentoxy)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine is sourced from PubChem (CID 80623297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).