(4-methyl-1,4-diazepan-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone

C15H22N2OS — CID 6470209

IUPAC(4-methyl-1,4-diazepan-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
SMILESCN1CCCN(C(=O)c2cc3c(s2)CCCC3)CC1
InChIInChI=1S/C15H22N2OS/c1-16-7-4-8-17(10-9-16)15(18)14-11-12-5-2-3-6-13(12)19-14/h11H,2-10H2,1H3
InChIKeyZSVKSLYNYAAQIN-UHFFFAOYSA-N
MW278.42 g/mol
LogP2.40
Rot. Bonds1

About (4-methyl-1,4-diazepan-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone

(4-methyl-1,4-diazepan-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (PubChem CID 6470209) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is (4-methyl-1,4-diazepan-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Name(4-methyl-1,4-diazepan-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
PubChem CID6470209
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC Name(4-methyl-1,4-diazepan-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
SMILESCN1CCCN(C(=O)c2cc3c(s2)CCCC3)CC1
InChIInChI=1S/C15H22N2OS/c1-16-7-4-8-17(10-9-16)15(18)14-11-12-5-2-3-6-13(12)19-14/h11H,2-10H2,1H3
InChIKeyZSVKSLYNYAAQIN-UHFFFAOYSA-N
XLogP2.40
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-methyl-1,4-diazepan-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The IUPAC name of (4-methyl-1,4-diazepan-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (CID 6470209) is (4-methyl-1,4-diazepan-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.
What is the SMILES notation for (4-methyl-1,4-diazepan-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The canonical SMILES for (4-methyl-1,4-diazepan-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is CN1CCCN(C(=O)c2cc3c(s2)CCCC3)CC1.
What is the InChIKey of (4-methyl-1,4-diazepan-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The InChIKey is ZSVKSLYNYAAQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-16-7-4-8-17(10-9-16)15(18)14-11-12-5-2-3-6-13(12)19-14/h11H,2-10H2,1H3.
What are the key properties of (4-methyl-1,4-diazepan-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
(4-methyl-1,4-diazepan-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone has a molecular weight of 278.42 g/mol, XLogP of 2.40, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-1,4-diazepan-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 6470209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).