2-[5-(azepan-1-ylmethyl)thiophen-2-yl]-4-methyl-1,3-thiazole;dihydrochloride

C15H22Cl2N2S2 — CID 18700041

IUPAC2-[5-(azepan-1-ylmethyl)thiophen-2-yl]-4-methyl-1,3-thiazole;dihydrochloride
SMILESCc1csc(-c2ccc(CN3CCCCCC3)s2)n1.Cl.Cl
InChIInChI=1S/C15H20N2S2.2ClH/c1-12-11-18-15(16-12)14-7-6-13(19-14)10-17-8-4-2-3-5-9-17;;/h6-7,11H,2-5,8-10H2,1H3;2*1H
InChIKeyJIPVRUWMILOXKT-UHFFFAOYSA-N
MW365.40 g/mol
LogP5.40
Rot. Bonds3

About 2-[5-(azepan-1-ylmethyl)thiophen-2-yl]-4-methyl-1,3-thiazole;dihydrochloride

2-[5-(azepan-1-ylmethyl)thiophen-2-yl]-4-methyl-1,3-thiazole;dihydrochloride (PubChem CID 18700041) has the molecular formula C15H22Cl2N2S2 and a molecular weight of 365.40 g/mol. Its IUPAC name is 2-[5-(azepan-1-ylmethyl)thiophen-2-yl]-4-methyl-1,3-thiazole;dihydrochloride.

Molecular Properties

Compound Name2-[5-(azepan-1-ylmethyl)thiophen-2-yl]-4-methyl-1,3-thiazole;dihydrochloride
PubChem CID18700041
Molecular FormulaC15H22Cl2N2S2
Molecular Weight365.40 g/mol
Exact Mass364.06
IUPAC Name2-[5-(azepan-1-ylmethyl)thiophen-2-yl]-4-methyl-1,3-thiazole;dihydrochloride
SMILESCc1csc(-c2ccc(CN3CCCCCC3)s2)n1.Cl.Cl
InChIInChI=1S/C15H20N2S2.2ClH/c1-12-11-18-15(16-12)14-7-6-13(19-14)10-17-8-4-2-3-5-9-17;;/h6-7,11H,2-5,8-10H2,1H3;2*1H
InChIKeyJIPVRUWMILOXKT-UHFFFAOYSA-N
XLogP5.40
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.40
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(azepan-1-ylmethyl)thiophen-2-yl]-4-methyl-1,3-thiazole;dihydrochloride?
The IUPAC name of 2-[5-(azepan-1-ylmethyl)thiophen-2-yl]-4-methyl-1,3-thiazole;dihydrochloride (CID 18700041) is 2-[5-(azepan-1-ylmethyl)thiophen-2-yl]-4-methyl-1,3-thiazole;dihydrochloride.
What is the SMILES notation for 2-[5-(azepan-1-ylmethyl)thiophen-2-yl]-4-methyl-1,3-thiazole;dihydrochloride?
The canonical SMILES for 2-[5-(azepan-1-ylmethyl)thiophen-2-yl]-4-methyl-1,3-thiazole;dihydrochloride is Cc1csc(-c2ccc(CN3CCCCCC3)s2)n1.Cl.Cl.
What is the InChIKey of 2-[5-(azepan-1-ylmethyl)thiophen-2-yl]-4-methyl-1,3-thiazole;dihydrochloride?
The InChIKey is JIPVRUWMILOXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2S2.2ClH/c1-12-11-18-15(16-12)14-7-6-13(19-14)10-17-8-4-2-3-5-9-17;;/h6-7,11H,2-5,8-10H2,1H3;2*1H.
What are the key properties of 2-[5-(azepan-1-ylmethyl)thiophen-2-yl]-4-methyl-1,3-thiazole;dihydrochloride?
2-[5-(azepan-1-ylmethyl)thiophen-2-yl]-4-methyl-1,3-thiazole;dihydrochloride has a molecular weight of 365.40 g/mol, XLogP of 5.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(azepan-1-ylmethyl)thiophen-2-yl]-4-methyl-1,3-thiazole;dihydrochloride is sourced from PubChem (CID 18700041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).