[3-[(5-chlorothiophen-2-yl)methyl]imidazol-4-yl]-(oxolan-3-yl)methanamine

C13H16ClN3OS — CID 114720958

IUPAC[3-[(5-chlorothiophen-2-yl)methyl]imidazol-4-yl]-(oxolan-3-yl)methanamine
SMILESNC(c1cncn1Cc1ccc(Cl)s1)C1CCOC1
InChIInChI=1S/C13H16ClN3OS/c14-12-2-1-10(19-12)6-17-8-16-5-11(17)13(15)9-3-4-18-7-9/h1-2,5,8-9,13H,3-4,6-7,15H2
InChIKeyOXZKWMYQWXGVBX-UHFFFAOYSA-N
MW297.81 g/mol
LogP2.68
Rot. Bonds4

About [3-[(5-chlorothiophen-2-yl)methyl]imidazol-4-yl]-(oxolan-3-yl)methanamine

[3-[(5-chlorothiophen-2-yl)methyl]imidazol-4-yl]-(oxolan-3-yl)methanamine (PubChem CID 114720958) has the molecular formula C13H16ClN3OS and a molecular weight of 297.81 g/mol. Its IUPAC name is [3-[(5-chlorothiophen-2-yl)methyl]imidazol-4-yl]-(oxolan-3-yl)methanamine.

Molecular Properties

Compound Name[3-[(5-chlorothiophen-2-yl)methyl]imidazol-4-yl]-(oxolan-3-yl)methanamine
PubChem CID114720958
Molecular FormulaC13H16ClN3OS
Molecular Weight297.81 g/mol
Exact Mass297.07
IUPAC Name[3-[(5-chlorothiophen-2-yl)methyl]imidazol-4-yl]-(oxolan-3-yl)methanamine
SMILESNC(c1cncn1Cc1ccc(Cl)s1)C1CCOC1
InChIInChI=1S/C13H16ClN3OS/c14-12-2-1-10(19-12)6-17-8-16-5-11(17)13(15)9-3-4-18-7-9/h1-2,5,8-9,13H,3-4,6-7,15H2
InChIKeyOXZKWMYQWXGVBX-UHFFFAOYSA-N
XLogP2.68
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.81
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-[(4-chlorophenyl)methyl]imidazol-4-yl]-(oxolan-3-yl)methanamine
CID 114715939
[3-[(4-ethylphenyl)methyl]imidazol-4-yl]-(oxolan-3-yl)methanamine
CID 106901108
[3-(cyclopropylmethyl)imidazol-4-yl]-(oxolan-3-yl)methanamine
CID 114717405
[3-(3-methyl-2-propan-2-ylbutyl)imidazol-4-yl]-(oxolan-3-yl)methanamine
CID 102909124
[3-[(4-methyl-1,3-thiazol-2-yl)methyl]imidazol-4-yl]-(oxolan-3-yl)methanamine
CID 114718953
[3-[(2-methoxyphenyl)methyl]imidazol-4-yl]-(oxolan-3-yl)methanamine
CID 114716681
[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]imidazol-4-yl]-(oxolan-3-yl)methanamine
CID 106410300
[3-[(6-methoxy-3-pyridinyl)methyl]imidazol-4-yl]-(oxolan-3-yl)methanamine
CID 114720287
[3-(1,4-dioxan-2-ylmethyl)imidazol-4-yl]-(oxolan-3-yl)methanamine
CID 114718342
oxolan-3-yl-[3-[2-(triazol-1-yl)ethyl]imidazol-4-yl]methanamine
CID 114721830
[3-[2-(2-methylpyrazol-3-yl)ethyl]imidazol-4-yl]-(oxolan-3-yl)methanamine
CID 103013049
[3-(4-chlorophenyl)imidazol-4-yl]-(oxolan-3-yl)methanamine
CID 114716207

Frequently Asked Questions

What is the IUPAC name of [3-[(5-chlorothiophen-2-yl)methyl]imidazol-4-yl]-(oxolan-3-yl)methanamine?
The IUPAC name of [3-[(5-chlorothiophen-2-yl)methyl]imidazol-4-yl]-(oxolan-3-yl)methanamine (CID 114720958) is [3-[(5-chlorothiophen-2-yl)methyl]imidazol-4-yl]-(oxolan-3-yl)methanamine.
What is the SMILES notation for [3-[(5-chlorothiophen-2-yl)methyl]imidazol-4-yl]-(oxolan-3-yl)methanamine?
The canonical SMILES for [3-[(5-chlorothiophen-2-yl)methyl]imidazol-4-yl]-(oxolan-3-yl)methanamine is NC(c1cncn1Cc1ccc(Cl)s1)C1CCOC1.
What is the InChIKey of [3-[(5-chlorothiophen-2-yl)methyl]imidazol-4-yl]-(oxolan-3-yl)methanamine?
The InChIKey is OXZKWMYQWXGVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3OS/c14-12-2-1-10(19-12)6-17-8-16-5-11(17)13(15)9-3-4-18-7-9/h1-2,5,8-9,13H,3-4,6-7,15H2.
What are the key properties of [3-[(5-chlorothiophen-2-yl)methyl]imidazol-4-yl]-(oxolan-3-yl)methanamine?
[3-[(5-chlorothiophen-2-yl)methyl]imidazol-4-yl]-(oxolan-3-yl)methanamine has a molecular weight of 297.81 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(5-chlorothiophen-2-yl)methyl]imidazol-4-yl]-(oxolan-3-yl)methanamine is sourced from PubChem (CID 114720958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).