N-methyl-5-[(4-propan-2-ylazepan-1-yl)methyl]-1,3,4-thiadiazol-2-amine

C13H24N4S — CID 80608247

IUPACN-methyl-5-[(4-propan-2-ylazepan-1-yl)methyl]-1,3,4-thiadiazol-2-amine
SMILESCNc1nnc(CN2CCCC(C(C)C)CC2)s1
InChIInChI=1S/C13H24N4S/c1-10(2)11-5-4-7-17(8-6-11)9-12-15-16-13(14-3)18-12/h10-11H,4-9H2,1-3H3,(H,14,16)
InChIKeyVAECSQAZZWEYKD-UHFFFAOYSA-N
MW268.43 g/mol
LogP2.84
Rot. Bonds4

About N-methyl-5-[(4-propan-2-ylazepan-1-yl)methyl]-1,3,4-thiadiazol-2-amine

N-methyl-5-[(4-propan-2-ylazepan-1-yl)methyl]-1,3,4-thiadiazol-2-amine (PubChem CID 80608247) has the molecular formula C13H24N4S and a molecular weight of 268.43 g/mol. Its IUPAC name is N-methyl-5-[(4-propan-2-ylazepan-1-yl)methyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-methyl-5-[(4-propan-2-ylazepan-1-yl)methyl]-1,3,4-thiadiazol-2-amine
PubChem CID80608247
Molecular FormulaC13H24N4S
Molecular Weight268.43 g/mol
Exact Mass268.17
IUPAC NameN-methyl-5-[(4-propan-2-ylazepan-1-yl)methyl]-1,3,4-thiadiazol-2-amine
SMILESCNc1nnc(CN2CCCC(C(C)C)CC2)s1
InChIInChI=1S/C13H24N4S/c1-10(2)11-5-4-7-17(8-6-11)9-12-15-16-13(14-3)18-12/h10-11H,4-9H2,1-3H3,(H,14,16)
InChIKeyVAECSQAZZWEYKD-UHFFFAOYSA-N
XLogP2.84
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.43
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-5-[(4-propan-2-ylazepan-1-yl)methyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-methyl-5-[(4-propan-2-ylazepan-1-yl)methyl]-1,3,4-thiadiazol-2-amine (CID 80608247) is N-methyl-5-[(4-propan-2-ylazepan-1-yl)methyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-methyl-5-[(4-propan-2-ylazepan-1-yl)methyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-methyl-5-[(4-propan-2-ylazepan-1-yl)methyl]-1,3,4-thiadiazol-2-amine is CNc1nnc(CN2CCCC(C(C)C)CC2)s1.
What is the InChIKey of N-methyl-5-[(4-propan-2-ylazepan-1-yl)methyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is VAECSQAZZWEYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4S/c1-10(2)11-5-4-7-17(8-6-11)9-12-15-16-13(14-3)18-12/h10-11H,4-9H2,1-3H3,(H,14,16).
What are the key properties of N-methyl-5-[(4-propan-2-ylazepan-1-yl)methyl]-1,3,4-thiadiazol-2-amine?
N-methyl-5-[(4-propan-2-ylazepan-1-yl)methyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 268.43 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-[(4-propan-2-ylazepan-1-yl)methyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 80608247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).