(3-methoxythiophen-2-yl)-(3-methyl-1,4-diazepan-1-yl)methanone

C12H18N2O2S — CID 82245290

IUPAC(3-methoxythiophen-2-yl)-(3-methyl-1,4-diazepan-1-yl)methanone
SMILESCOc1ccsc1C(=O)N1CCCNC(C)C1
InChIInChI=1S/C12H18N2O2S/c1-9-8-14(6-3-5-13-9)12(15)11-10(16-2)4-7-17-11/h4,7,9,13H,3,5-6,8H2,1-2H3
InChIKeyXVOPZGKTBMXUJC-UHFFFAOYSA-N
MW254.35 g/mol
LogP1.58
Rot. Bonds2

About (3-methoxythiophen-2-yl)-(3-methyl-1,4-diazepan-1-yl)methanone

(3-methoxythiophen-2-yl)-(3-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 82245290) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is (3-methoxythiophen-2-yl)-(3-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(3-methoxythiophen-2-yl)-(3-methyl-1,4-diazepan-1-yl)methanone
PubChem CID82245290
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name(3-methoxythiophen-2-yl)-(3-methyl-1,4-diazepan-1-yl)methanone
SMILESCOc1ccsc1C(=O)N1CCCNC(C)C1
InChIInChI=1S/C12H18N2O2S/c1-9-8-14(6-3-5-13-9)12(15)11-10(16-2)4-7-17-11/h4,7,9,13H,3,5-6,8H2,1-2H3
InChIKeyXVOPZGKTBMXUJC-UHFFFAOYSA-N
XLogP1.58
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-methoxythiophen-2-yl)-(3-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of (3-methoxythiophen-2-yl)-(3-methyl-1,4-diazepan-1-yl)methanone (CID 82245290) is (3-methoxythiophen-2-yl)-(3-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (3-methoxythiophen-2-yl)-(3-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for (3-methoxythiophen-2-yl)-(3-methyl-1,4-diazepan-1-yl)methanone is COc1ccsc1C(=O)N1CCCNC(C)C1.
What is the InChIKey of (3-methoxythiophen-2-yl)-(3-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is XVOPZGKTBMXUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-9-8-14(6-3-5-13-9)12(15)11-10(16-2)4-7-17-11/h4,7,9,13H,3,5-6,8H2,1-2H3.
What are the key properties of (3-methoxythiophen-2-yl)-(3-methyl-1,4-diazepan-1-yl)methanone?
(3-methoxythiophen-2-yl)-(3-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 254.35 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxythiophen-2-yl)-(3-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 82245290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).