cyclopropyl-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone

C14H24N2O2S — CID 71801847

IUPACcyclopropyl-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone
SMILESO=C(C1CC1)N1CCCSCC1CN1CCOCC1
InChIInChI=1S/C14H24N2O2S/c17-14(12-2-3-12)16-4-1-9-19-11-13(16)10-15-5-7-18-8-6-15/h12-13H,1-11H2
InChIKeyQWLHTJSSCAPYGJ-UHFFFAOYSA-N
MW284.43 g/mol
LogP1.06
Rot. Bonds3

About cyclopropyl-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone

cyclopropyl-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone (PubChem CID 71801847) has the molecular formula C14H24N2O2S and a molecular weight of 284.43 g/mol. Its IUPAC name is cyclopropyl-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone
PubChem CID71801847
Molecular FormulaC14H24N2O2S
Molecular Weight284.43 g/mol
Exact Mass284.16
IUPAC Namecyclopropyl-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone
SMILESO=C(C1CC1)N1CCCSCC1CN1CCOCC1
InChIInChI=1S/C14H24N2O2S/c17-14(12-2-3-12)16-4-1-9-19-11-13(16)10-15-5-7-18-8-6-15/h12-13H,1-11H2
InChIKeyQWLHTJSSCAPYGJ-UHFFFAOYSA-N
XLogP1.06
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.43
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone?
The IUPAC name of cyclopropyl-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone (CID 71801847) is cyclopropyl-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone.
What is the SMILES notation for cyclopropyl-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone?
The canonical SMILES for cyclopropyl-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone is O=C(C1CC1)N1CCCSCC1CN1CCOCC1.
What is the InChIKey of cyclopropyl-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone?
The InChIKey is QWLHTJSSCAPYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2S/c17-14(12-2-3-12)16-4-1-9-19-11-13(16)10-15-5-7-18-8-6-15/h12-13H,1-11H2.
What are the key properties of cyclopropyl-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone?
cyclopropyl-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone has a molecular weight of 284.43 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone is sourced from PubChem (CID 71801847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).