[4-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone

C15H24N4OS — CID 133498907

IUPAC[4-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone
SMILESCC(C)(C)c1nsc(N2CCCN(C(=O)C3CC3)CC2)n1
InChIInChI=1S/C15H24N4OS/c1-15(2,3)13-16-14(21-17-13)19-8-4-7-18(9-10-19)12(20)11-5-6-11/h11H,4-10H2,1-3H3
InChIKeyBGBWJMRDMKNSKT-UHFFFAOYSA-N
MW308.45 g/mol
LogP2.28
Rot. Bonds2

About [4-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone

[4-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone (PubChem CID 133498907) has the molecular formula C15H24N4OS and a molecular weight of 308.45 g/mol. Its IUPAC name is [4-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[4-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone
PubChem CID133498907
Molecular FormulaC15H24N4OS
Molecular Weight308.45 g/mol
Exact Mass308.17
IUPAC Name[4-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone
SMILESCC(C)(C)c1nsc(N2CCCN(C(=O)C3CC3)CC2)n1
InChIInChI=1S/C15H24N4OS/c1-15(2,3)13-16-14(21-17-13)19-8-4-7-18(9-10-19)12(20)11-5-6-11/h11H,4-10H2,1-3H3
InChIKeyBGBWJMRDMKNSKT-UHFFFAOYSA-N
XLogP2.28
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 ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone?
The IUPAC name of [4-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone (CID 133498907) is [4-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [4-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone?
The canonical SMILES for [4-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone is CC(C)(C)c1nsc(N2CCCN(C(=O)C3CC3)CC2)n1.
What is the InChIKey of [4-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone?
The InChIKey is BGBWJMRDMKNSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4OS/c1-15(2,3)13-16-14(21-17-13)19-8-4-7-18(9-10-19)12(20)11-5-6-11/h11H,4-10H2,1-3H3.
What are the key properties of [4-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone?
[4-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone has a molecular weight of 308.45 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 133498907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).