(4,4-dimethylazepan-1-yl)-[5-(1-methylpyrazol-4-yl)thiophen-3-yl]methanone

C17H23N3OS — CID 70796647

IUPAC(4,4-dimethylazepan-1-yl)-[5-(1-methylpyrazol-4-yl)thiophen-3-yl]methanone
SMILESCn1cc(-c2cc(C(=O)N3CCCC(C)(C)CC3)cs2)cn1
InChIInChI=1S/C17H23N3OS/c1-17(2)5-4-7-20(8-6-17)16(21)13-9-15(22-12-13)14-10-18-19(3)11-14/h9-12H,4-8H2,1-3H3
InChIKeyQWSJZDPQKUSUKL-UHFFFAOYSA-N
MW317.46 g/mol
LogP3.80
Rot. Bonds2

About (4,4-dimethylazepan-1-yl)-[5-(1-methylpyrazol-4-yl)thiophen-3-yl]methanone

(4,4-dimethylazepan-1-yl)-[5-(1-methylpyrazol-4-yl)thiophen-3-yl]methanone (PubChem CID 70796647) has the molecular formula C17H23N3OS and a molecular weight of 317.46 g/mol. Its IUPAC name is (4,4-dimethylazepan-1-yl)-[5-(1-methylpyrazol-4-yl)thiophen-3-yl]methanone.

Molecular Properties

Compound Name(4,4-dimethylazepan-1-yl)-[5-(1-methylpyrazol-4-yl)thiophen-3-yl]methanone
PubChem CID70796647
Molecular FormulaC17H23N3OS
Molecular Weight317.46 g/mol
Exact Mass317.16
IUPAC Name(4,4-dimethylazepan-1-yl)-[5-(1-methylpyrazol-4-yl)thiophen-3-yl]methanone
SMILESCn1cc(-c2cc(C(=O)N3CCCC(C)(C)CC3)cs2)cn1
InChIInChI=1S/C17H23N3OS/c1-17(2)5-4-7-20(8-6-17)16(21)13-9-15(22-12-13)14-10-18-19(3)11-14/h9-12H,4-8H2,1-3H3
InChIKeyQWSJZDPQKUSUKL-UHFFFAOYSA-N
XLogP3.80
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4,4-dimethylazepan-1-yl)-[5-(1-methylpyrazol-4-yl)thiophen-3-yl]methanone?
The IUPAC name of (4,4-dimethylazepan-1-yl)-[5-(1-methylpyrazol-4-yl)thiophen-3-yl]methanone (CID 70796647) is (4,4-dimethylazepan-1-yl)-[5-(1-methylpyrazol-4-yl)thiophen-3-yl]methanone.
What is the SMILES notation for (4,4-dimethylazepan-1-yl)-[5-(1-methylpyrazol-4-yl)thiophen-3-yl]methanone?
The canonical SMILES for (4,4-dimethylazepan-1-yl)-[5-(1-methylpyrazol-4-yl)thiophen-3-yl]methanone is Cn1cc(-c2cc(C(=O)N3CCCC(C)(C)CC3)cs2)cn1.
What is the InChIKey of (4,4-dimethylazepan-1-yl)-[5-(1-methylpyrazol-4-yl)thiophen-3-yl]methanone?
The InChIKey is QWSJZDPQKUSUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3OS/c1-17(2)5-4-7-20(8-6-17)16(21)13-9-15(22-12-13)14-10-18-19(3)11-14/h9-12H,4-8H2,1-3H3.
What are the key properties of (4,4-dimethylazepan-1-yl)-[5-(1-methylpyrazol-4-yl)thiophen-3-yl]methanone?
(4,4-dimethylazepan-1-yl)-[5-(1-methylpyrazol-4-yl)thiophen-3-yl]methanone has a molecular weight of 317.46 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethylazepan-1-yl)-[5-(1-methylpyrazol-4-yl)thiophen-3-yl]methanone is sourced from PubChem (CID 70796647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).