(4-methylthiadiazol-5-yl)-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone

C14H22N4O2S2 — CID 71801882

IUPAC(4-methylthiadiazol-5-yl)-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone
SMILESCc1nnsc1C(=O)N1CCCSCC1CN1CCOCC1
InChIInChI=1S/C14H22N4O2S2/c1-11-13(22-16-15-11)14(19)18-3-2-8-21-10-12(18)9-17-4-6-20-7-5-17/h12H,2-10H2,1H3
InChIKeySLZDNOGCDGKBIK-UHFFFAOYSA-N
MW342.49 g/mol
LogP1.13
Rot. Bonds3

About (4-methylthiadiazol-5-yl)-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone

(4-methylthiadiazol-5-yl)-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone (PubChem CID 71801882) has the molecular formula C14H22N4O2S2 and a molecular weight of 342.49 g/mol. Its IUPAC name is (4-methylthiadiazol-5-yl)-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone.

Molecular Properties

Compound Name(4-methylthiadiazol-5-yl)-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone
PubChem CID71801882
Molecular FormulaC14H22N4O2S2
Molecular Weight342.49 g/mol
Exact Mass342.12
IUPAC Name(4-methylthiadiazol-5-yl)-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone
SMILESCc1nnsc1C(=O)N1CCCSCC1CN1CCOCC1
InChIInChI=1S/C14H22N4O2S2/c1-11-13(22-16-15-11)14(19)18-3-2-8-21-10-12(18)9-17-4-6-20-7-5-17/h12H,2-10H2,1H3
InChIKeySLZDNOGCDGKBIK-UHFFFAOYSA-N
XLogP1.13
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4-methylthiadiazol-5-yl)-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone?
The IUPAC name of (4-methylthiadiazol-5-yl)-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone (CID 71801882) is (4-methylthiadiazol-5-yl)-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone.
What is the SMILES notation for (4-methylthiadiazol-5-yl)-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone?
The canonical SMILES for (4-methylthiadiazol-5-yl)-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone is Cc1nnsc1C(=O)N1CCCSCC1CN1CCOCC1.
What is the InChIKey of (4-methylthiadiazol-5-yl)-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone?
The InChIKey is SLZDNOGCDGKBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2S2/c1-11-13(22-16-15-11)14(19)18-3-2-8-21-10-12(18)9-17-4-6-20-7-5-17/h12H,2-10H2,1H3.
What are the key properties of (4-methylthiadiazol-5-yl)-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone?
(4-methylthiadiazol-5-yl)-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone has a molecular weight of 342.49 g/mol, XLogP of 1.13, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylthiadiazol-5-yl)-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone is sourced from PubChem (CID 71801882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).