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

C18H25N3OS — CID 70967207

IUPAC(4,4-dimethylazepan-1-yl)-[5-(1-ethylpyrazol-4-yl)thiophen-3-yl]methanone
SMILESCCn1cc(-c2cc(C(=O)N3CCCC(C)(C)CC3)cs2)cn1
InChIInChI=1S/C18H25N3OS/c1-4-21-12-15(11-19-21)16-10-14(13-23-16)17(22)20-8-5-6-18(2,3)7-9-20/h10-13H,4-9H2,1-3H3
InChIKeyIUDIINYGADMHMX-UHFFFAOYSA-N
MW331.49 g/mol
LogP4.28
Rot. Bonds3

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

(4,4-dimethylazepan-1-yl)-[5-(1-ethylpyrazol-4-yl)thiophen-3-yl]methanone (PubChem CID 70967207) has the molecular formula C18H25N3OS and a molecular weight of 331.49 g/mol. Its IUPAC name is (4,4-dimethylazepan-1-yl)-[5-(1-ethylpyrazol-4-yl)thiophen-3-yl]methanone.

Molecular Properties

Compound Name(4,4-dimethylazepan-1-yl)-[5-(1-ethylpyrazol-4-yl)thiophen-3-yl]methanone
PubChem CID70967207
Molecular FormulaC18H25N3OS
Molecular Weight331.49 g/mol
Exact Mass331.17
IUPAC Name(4,4-dimethylazepan-1-yl)-[5-(1-ethylpyrazol-4-yl)thiophen-3-yl]methanone
SMILESCCn1cc(-c2cc(C(=O)N3CCCC(C)(C)CC3)cs2)cn1
InChIInChI=1S/C18H25N3OS/c1-4-21-12-15(11-19-21)16-10-14(13-23-16)17(22)20-8-5-6-18(2,3)7-9-20/h10-13H,4-9H2,1-3H3
InChIKeyIUDIINYGADMHMX-UHFFFAOYSA-N
XLogP4.28
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 135355484
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CID 19585599
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CID 28642396
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CID 31848945
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CID 47369447
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CID 53571589
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Frequently Asked Questions

What is the IUPAC name of (4,4-dimethylazepan-1-yl)-[5-(1-ethylpyrazol-4-yl)thiophen-3-yl]methanone?
The IUPAC name of (4,4-dimethylazepan-1-yl)-[5-(1-ethylpyrazol-4-yl)thiophen-3-yl]methanone (CID 70967207) is (4,4-dimethylazepan-1-yl)-[5-(1-ethylpyrazol-4-yl)thiophen-3-yl]methanone.
What is the SMILES notation for (4,4-dimethylazepan-1-yl)-[5-(1-ethylpyrazol-4-yl)thiophen-3-yl]methanone?
The canonical SMILES for (4,4-dimethylazepan-1-yl)-[5-(1-ethylpyrazol-4-yl)thiophen-3-yl]methanone is CCn1cc(-c2cc(C(=O)N3CCCC(C)(C)CC3)cs2)cn1.
What is the InChIKey of (4,4-dimethylazepan-1-yl)-[5-(1-ethylpyrazol-4-yl)thiophen-3-yl]methanone?
The InChIKey is IUDIINYGADMHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3OS/c1-4-21-12-15(11-19-21)16-10-14(13-23-16)17(22)20-8-5-6-18(2,3)7-9-20/h10-13H,4-9H2,1-3H3.
What are the key properties of (4,4-dimethylazepan-1-yl)-[5-(1-ethylpyrazol-4-yl)thiophen-3-yl]methanone?
(4,4-dimethylazepan-1-yl)-[5-(1-ethylpyrazol-4-yl)thiophen-3-yl]methanone has a molecular weight of 331.49 g/mol, XLogP of 4.28, 3 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-ethylpyrazol-4-yl)thiophen-3-yl]methanone is sourced from PubChem (CID 70967207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).