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

C18H26N2O2S2 — CID 71801880

IUPAC(2-methylsulfanylphenyl)-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone
SMILESCSc1ccccc1C(=O)N1CCCSCC1CN1CCOCC1
InChIInChI=1S/C18H26N2O2S2/c1-23-17-6-3-2-5-16(17)18(21)20-7-4-12-24-14-15(20)13-19-8-10-22-11-9-19/h2-3,5-6,15H,4,7-14H2,1H3
InChIKeySRBWAVGNBKKSNL-UHFFFAOYSA-N
MW366.55 g/mol
LogP2.69
Rot. Bonds4

About (2-methylsulfanylphenyl)-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone

(2-methylsulfanylphenyl)-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone (PubChem CID 71801880) has the molecular formula C18H26N2O2S2 and a molecular weight of 366.55 g/mol. Its IUPAC name is (2-methylsulfanylphenyl)-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone.

Molecular Properties

Compound Name(2-methylsulfanylphenyl)-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone
PubChem CID71801880
Molecular FormulaC18H26N2O2S2
Molecular Weight366.55 g/mol
Exact Mass366.14
IUPAC Name(2-methylsulfanylphenyl)-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone
SMILESCSc1ccccc1C(=O)N1CCCSCC1CN1CCOCC1
InChIInChI=1S/C18H26N2O2S2/c1-23-17-6-3-2-5-16(17)18(21)20-7-4-12-24-14-15(20)13-19-8-10-22-11-9-19/h2-3,5-6,15H,4,7-14H2,1H3
InChIKeySRBWAVGNBKKSNL-UHFFFAOYSA-N
XLogP2.69
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.55
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-methylsulfanylphenyl)-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone?
The IUPAC name of (2-methylsulfanylphenyl)-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone (CID 71801880) is (2-methylsulfanylphenyl)-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone.
What is the SMILES notation for (2-methylsulfanylphenyl)-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone?
The canonical SMILES for (2-methylsulfanylphenyl)-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone is CSc1ccccc1C(=O)N1CCCSCC1CN1CCOCC1.
What is the InChIKey of (2-methylsulfanylphenyl)-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone?
The InChIKey is SRBWAVGNBKKSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2S2/c1-23-17-6-3-2-5-16(17)18(21)20-7-4-12-24-14-15(20)13-19-8-10-22-11-9-19/h2-3,5-6,15H,4,7-14H2,1H3.
What are the key properties of (2-methylsulfanylphenyl)-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone?
(2-methylsulfanylphenyl)-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone has a molecular weight of 366.55 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylsulfanylphenyl)-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone is sourced from PubChem (CID 71801880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).