1-[4-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one

C15H24N4OS — CID 71860393

IUPAC1-[4-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCCN(c2nc(C3CC3)ns2)CC1
InChIInChI=1S/C15H24N4OS/c1-15(2,3)13(20)18-7-4-8-19(10-9-18)14-16-12(17-21-14)11-5-6-11/h11H,4-10H2,1-3H3
InChIKeyWKCHBGHNTYPXBL-UHFFFAOYSA-N
MW308.45 g/mol
LogP2.50
Rot. Bonds2

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

1-[4-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 71860393) has the molecular formula C15H24N4OS and a molecular weight of 308.45 g/mol. Its IUPAC name is 1-[4-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
PubChem CID71860393
Molecular FormulaC15H24N4OS
Molecular Weight308.45 g/mol
Exact Mass308.17
IUPAC Name1-[4-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCCN(c2nc(C3CC3)ns2)CC1
InChIInChI=1S/C15H24N4OS/c1-15(2,3)13(20)18-7-4-8-19(10-9-18)14-16-12(17-21-14)11-5-6-11/h11H,4-10H2,1-3H3
InChIKeyWKCHBGHNTYPXBL-UHFFFAOYSA-N
XLogP2.50
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one (CID 71860393) is 1-[4-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CCCN(c2nc(C3CC3)ns2)CC1.
What is the InChIKey of 1-[4-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is WKCHBGHNTYPXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4OS/c1-15(2,3)13(20)18-7-4-8-19(10-9-18)14-16-12(17-21-14)11-5-6-11/h11H,4-10H2,1-3H3.
What are the key properties of 1-[4-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one?
1-[4-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 308.45 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 71860393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).