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

C11H21N5S — CID 65209143

IUPAC3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]propan-1-amine
SMILESCc1nnc(N2CCCN(CCCN)CC2)s1
InChIInChI=1S/C11H21N5S/c1-10-13-14-11(17-10)16-7-3-6-15(8-9-16)5-2-4-12/h2-9,12H2,1H3
InChIKeyVFKSALHVYWKWST-UHFFFAOYSA-N
MW255.39 g/mol
LogP0.71
Rot. Bonds4

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

3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]propan-1-amine (PubChem CID 65209143) has the molecular formula C11H21N5S and a molecular weight of 255.39 g/mol. Its IUPAC name is 3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]propan-1-amine
PubChem CID65209143
Molecular FormulaC11H21N5S
Molecular Weight255.39 g/mol
Exact Mass255.15
IUPAC Name3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]propan-1-amine
SMILESCc1nnc(N2CCCN(CCCN)CC2)s1
InChIInChI=1S/C11H21N5S/c1-10-13-14-11(17-10)16-7-3-6-15(8-9-16)5-2-4-12/h2-9,12H2,1H3
InChIKeyVFKSALHVYWKWST-UHFFFAOYSA-N
XLogP0.71
TPSA58.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]propan-1-amine?
The IUPAC name of 3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]propan-1-amine (CID 65209143) is 3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]propan-1-amine.
What is the SMILES notation for 3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]propan-1-amine?
The canonical SMILES for 3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]propan-1-amine is Cc1nnc(N2CCCN(CCCN)CC2)s1.
What is the InChIKey of 3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]propan-1-amine?
The InChIKey is VFKSALHVYWKWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N5S/c1-10-13-14-11(17-10)16-7-3-6-15(8-9-16)5-2-4-12/h2-9,12H2,1H3.
What are the key properties of 3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]propan-1-amine?
3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]propan-1-amine has a molecular weight of 255.39 g/mol, XLogP of 0.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]propan-1-amine is sourced from PubChem (CID 65209143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).