[2-(4-methoxyphenyl)azepan-1-yl]-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone

C21H22N2O2S2 — CID 45354941

IUPAC[2-(4-methoxyphenyl)azepan-1-yl]-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone
SMILESCOc1ccc(C2CCCCCN2C(=O)c2csc(-c3ccsc3)n2)cc1
InChIInChI=1S/C21H22N2O2S2/c1-25-17-8-6-15(7-9-17)19-5-3-2-4-11-23(19)21(24)18-14-27-20(22-18)16-10-12-26-13-16/h6-10,12-14,19H,2-5,11H2,1H3
InChIKeyWBVZBQKLPVPUIZ-UHFFFAOYSA-N
MW398.55 g/mol
LogP5.64
Rot. Bonds4

About [2-(4-methoxyphenyl)azepan-1-yl]-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone

[2-(4-methoxyphenyl)azepan-1-yl]-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone (PubChem CID 45354941) has the molecular formula C21H22N2O2S2 and a molecular weight of 398.55 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)azepan-1-yl]-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)azepan-1-yl]-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone
PubChem CID45354941
Molecular FormulaC21H22N2O2S2
Molecular Weight398.55 g/mol
Exact Mass398.11
IUPAC Name[2-(4-methoxyphenyl)azepan-1-yl]-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone
SMILESCOc1ccc(C2CCCCCN2C(=O)c2csc(-c3ccsc3)n2)cc1
InChIInChI=1S/C21H22N2O2S2/c1-25-17-8-6-15(7-9-17)19-5-3-2-4-11-23(19)21(24)18-14-27-20(22-18)16-10-12-26-13-16/h6-10,12-14,19H,2-5,11H2,1H3
InChIKeyWBVZBQKLPVPUIZ-UHFFFAOYSA-N
XLogP5.64
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.55
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

CID 862702
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CID 653546
CID 1472618
CID 1472618
CID 1472640
CID 1472640
CID 1472641
CID 1472641
CID 3428654
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CID 7119205
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CID 10478253
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CID 1472612
CID 1472612

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenyl)azepan-1-yl]-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [2-(4-methoxyphenyl)azepan-1-yl]-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone (CID 45354941) is [2-(4-methoxyphenyl)azepan-1-yl]-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [2-(4-methoxyphenyl)azepan-1-yl]-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [2-(4-methoxyphenyl)azepan-1-yl]-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone is COc1ccc(C2CCCCCN2C(=O)c2csc(-c3ccsc3)n2)cc1.
What is the InChIKey of [2-(4-methoxyphenyl)azepan-1-yl]-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone?
The InChIKey is WBVZBQKLPVPUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2S2/c1-25-17-8-6-15(7-9-17)19-5-3-2-4-11-23(19)21(24)18-14-27-20(22-18)16-10-12-26-13-16/h6-10,12-14,19H,2-5,11H2,1H3.
What are the key properties of [2-(4-methoxyphenyl)azepan-1-yl]-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone?
[2-(4-methoxyphenyl)azepan-1-yl]-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone has a molecular weight of 398.55 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyphenyl)azepan-1-yl]-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 45354941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).