[4-(1,3,4-thiadiazol-2-yl)-1,4-oxazepan-2-yl]methanamine

C8H14N4OS — CID 130640806

IUPAC[4-(1,3,4-thiadiazol-2-yl)-1,4-oxazepan-2-yl]methanamine
SMILESNCC1CN(c2nncs2)CCCO1
InChIInChI=1S/C8H14N4OS/c9-4-7-5-12(2-1-3-13-7)8-11-10-6-14-8/h6-7H,1-5,9H2
InChIKeyJMUSECVFLZOILY-UHFFFAOYSA-N
MW214.29 g/mol
LogP0.09
Rot. Bonds2

About [4-(1,3,4-thiadiazol-2-yl)-1,4-oxazepan-2-yl]methanamine

[4-(1,3,4-thiadiazol-2-yl)-1,4-oxazepan-2-yl]methanamine (PubChem CID 130640806) has the molecular formula C8H14N4OS and a molecular weight of 214.29 g/mol. Its IUPAC name is [4-(1,3,4-thiadiazol-2-yl)-1,4-oxazepan-2-yl]methanamine.

Molecular Properties

Compound Name[4-(1,3,4-thiadiazol-2-yl)-1,4-oxazepan-2-yl]methanamine
PubChem CID130640806
Molecular FormulaC8H14N4OS
Molecular Weight214.29 g/mol
Exact Mass214.09
IUPAC Name[4-(1,3,4-thiadiazol-2-yl)-1,4-oxazepan-2-yl]methanamine
SMILESNCC1CN(c2nncs2)CCCO1
InChIInChI=1S/C8H14N4OS/c9-4-7-5-12(2-1-3-13-7)8-11-10-6-14-8/h6-7H,1-5,9H2
InChIKeyJMUSECVFLZOILY-UHFFFAOYSA-N
XLogP0.09
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(1,3,4-thiadiazol-2-yl)-1,4-oxazepan-2-yl]methanamine?
The IUPAC name of [4-(1,3,4-thiadiazol-2-yl)-1,4-oxazepan-2-yl]methanamine (CID 130640806) is [4-(1,3,4-thiadiazol-2-yl)-1,4-oxazepan-2-yl]methanamine.
What is the SMILES notation for [4-(1,3,4-thiadiazol-2-yl)-1,4-oxazepan-2-yl]methanamine?
The canonical SMILES for [4-(1,3,4-thiadiazol-2-yl)-1,4-oxazepan-2-yl]methanamine is NCC1CN(c2nncs2)CCCO1.
What is the InChIKey of [4-(1,3,4-thiadiazol-2-yl)-1,4-oxazepan-2-yl]methanamine?
The InChIKey is JMUSECVFLZOILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4OS/c9-4-7-5-12(2-1-3-13-7)8-11-10-6-14-8/h6-7H,1-5,9H2.
What are the key properties of [4-(1,3,4-thiadiazol-2-yl)-1,4-oxazepan-2-yl]methanamine?
[4-(1,3,4-thiadiazol-2-yl)-1,4-oxazepan-2-yl]methanamine has a molecular weight of 214.29 g/mol, XLogP of 0.09, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3,4-thiadiazol-2-yl)-1,4-oxazepan-2-yl]methanamine is sourced from PubChem (CID 130640806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).