1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-3-methylbutan-1-one

C14H24N4OS — CID 71989300

IUPAC1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-3-methylbutan-1-one
SMILESCCc1nsc(N2CCCN(C(=O)CC(C)C)CC2)n1
InChIInChI=1S/C14H24N4OS/c1-4-12-15-14(20-16-12)18-7-5-6-17(8-9-18)13(19)10-11(2)3/h11H,4-10H2,1-3H3
InChIKeyIOXXQLILRCRUJZ-UHFFFAOYSA-N
MW296.44 g/mol
LogP2.19
Rot. Bonds4

About 1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-3-methylbutan-1-one

1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-3-methylbutan-1-one (PubChem CID 71989300) has the molecular formula C14H24N4OS and a molecular weight of 296.44 g/mol. Its IUPAC name is 1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-3-methylbutan-1-one
PubChem CID71989300
Molecular FormulaC14H24N4OS
Molecular Weight296.44 g/mol
Exact Mass296.17
IUPAC Name1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-3-methylbutan-1-one
SMILESCCc1nsc(N2CCCN(C(=O)CC(C)C)CC2)n1
InChIInChI=1S/C14H24N4OS/c1-4-12-15-14(20-16-12)18-7-5-6-17(8-9-18)13(19)10-11(2)3/h11H,4-10H2,1-3H3
InChIKeyIOXXQLILRCRUJZ-UHFFFAOYSA-N
XLogP2.19
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-3-methylbutan-1-one (CID 71989300) is 1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-3-methylbutan-1-one is CCc1nsc(N2CCCN(C(=O)CC(C)C)CC2)n1.
What is the InChIKey of 1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-3-methylbutan-1-one?
The InChIKey is IOXXQLILRCRUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4OS/c1-4-12-15-14(20-16-12)18-7-5-6-17(8-9-18)13(19)10-11(2)3/h11H,4-10H2,1-3H3.
What are the key properties of 1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-3-methylbutan-1-one?
1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-3-methylbutan-1-one has a molecular weight of 296.44 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 71989300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).