(4,5-dimethylthiophen-2-yl)-(6-hydroxy-4-methyl-1,4-diazepan-1-yl)methanone

C13H20N2O2S — CID 74248998

IUPAC(4,5-dimethylthiophen-2-yl)-(6-hydroxy-4-methyl-1,4-diazepan-1-yl)methanone
SMILESCc1cc(C(=O)N2CCN(C)CC(O)C2)sc1C
InChIInChI=1S/C13H20N2O2S/c1-9-6-12(18-10(9)2)13(17)15-5-4-14(3)7-11(16)8-15/h6,11,16H,4-5,7-8H2,1-3H3
InChIKeyHDAHBKFUFAWASX-UHFFFAOYSA-N
MW268.38 g/mol
LogP1.11
Rot. Bonds1

About (4,5-dimethylthiophen-2-yl)-(6-hydroxy-4-methyl-1,4-diazepan-1-yl)methanone

(4,5-dimethylthiophen-2-yl)-(6-hydroxy-4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 74248998) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is (4,5-dimethylthiophen-2-yl)-(6-hydroxy-4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(4,5-dimethylthiophen-2-yl)-(6-hydroxy-4-methyl-1,4-diazepan-1-yl)methanone
PubChem CID74248998
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name(4,5-dimethylthiophen-2-yl)-(6-hydroxy-4-methyl-1,4-diazepan-1-yl)methanone
SMILESCc1cc(C(=O)N2CCN(C)CC(O)C2)sc1C
InChIInChI=1S/C13H20N2O2S/c1-9-6-12(18-10(9)2)13(17)15-5-4-14(3)7-11(16)8-15/h6,11,16H,4-5,7-8H2,1-3H3
InChIKeyHDAHBKFUFAWASX-UHFFFAOYSA-N
XLogP1.11
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4,5-dimethylthiophen-2-yl)-(6-hydroxy-4-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of (4,5-dimethylthiophen-2-yl)-(6-hydroxy-4-methyl-1,4-diazepan-1-yl)methanone (CID 74248998) is (4,5-dimethylthiophen-2-yl)-(6-hydroxy-4-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (4,5-dimethylthiophen-2-yl)-(6-hydroxy-4-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for (4,5-dimethylthiophen-2-yl)-(6-hydroxy-4-methyl-1,4-diazepan-1-yl)methanone is Cc1cc(C(=O)N2CCN(C)CC(O)C2)sc1C.
What is the InChIKey of (4,5-dimethylthiophen-2-yl)-(6-hydroxy-4-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is HDAHBKFUFAWASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-9-6-12(18-10(9)2)13(17)15-5-4-14(3)7-11(16)8-15/h6,11,16H,4-5,7-8H2,1-3H3.
What are the key properties of (4,5-dimethylthiophen-2-yl)-(6-hydroxy-4-methyl-1,4-diazepan-1-yl)methanone?
(4,5-dimethylthiophen-2-yl)-(6-hydroxy-4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 268.38 g/mol, XLogP of 1.11, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethylthiophen-2-yl)-(6-hydroxy-4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 74248998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).