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

C12H23N5S — CID 65209203

IUPAC2-methyl-3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]propan-1-amine
SMILESCc1nnc(N2CCCN(CC(C)CN)CC2)s1
InChIInChI=1S/C12H23N5S/c1-10(8-13)9-16-4-3-5-17(7-6-16)12-15-14-11(2)18-12/h10H,3-9,13H2,1-2H3
InChIKeyJEUWXAFXEGSRMV-UHFFFAOYSA-N
MW269.42 g/mol
LogP0.95
Rot. Bonds4

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

2-methyl-3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]propan-1-amine (PubChem CID 65209203) has the molecular formula C12H23N5S and a molecular weight of 269.42 g/mol. Its IUPAC name is 2-methyl-3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]propan-1-amine
PubChem CID65209203
Molecular FormulaC12H23N5S
Molecular Weight269.42 g/mol
Exact Mass269.17
IUPAC Name2-methyl-3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]propan-1-amine
SMILESCc1nnc(N2CCCN(CC(C)CN)CC2)s1
InChIInChI=1S/C12H23N5S/c1-10(8-13)9-16-4-3-5-17(7-6-16)12-15-14-11(2)18-12/h10H,3-9,13H2,1-2H3
InChIKeyJEUWXAFXEGSRMV-UHFFFAOYSA-N
XLogP0.95
TPSA58.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.42
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]propan-1-amine?
The IUPAC name of 2-methyl-3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]propan-1-amine (CID 65209203) is 2-methyl-3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]propan-1-amine.
What is the SMILES notation for 2-methyl-3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]propan-1-amine?
The canonical SMILES for 2-methyl-3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]propan-1-amine is Cc1nnc(N2CCCN(CC(C)CN)CC2)s1.
What is the InChIKey of 2-methyl-3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]propan-1-amine?
The InChIKey is JEUWXAFXEGSRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5S/c1-10(8-13)9-16-4-3-5-17(7-6-16)12-15-14-11(2)18-12/h10H,3-9,13H2,1-2H3.
What are the key properties of 2-methyl-3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]propan-1-amine?
2-methyl-3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]propan-1-amine has a molecular weight of 269.42 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]propan-1-amine is sourced from PubChem (CID 65209203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).