5-(chloromethyl)-N-[(3-methylthiophen-2-yl)methyl]-1,3,4-oxadiazol-2-amine

C9H10ClN3OS — CID 106958251

IUPAC5-(chloromethyl)-N-[(3-methylthiophen-2-yl)methyl]-1,3,4-oxadiazol-2-amine
SMILESCc1ccsc1CNc1nnc(CCl)o1
InChIInChI=1S/C9H10ClN3OS/c1-6-2-3-15-7(6)5-11-9-13-12-8(4-10)14-9/h2-3H,4-5H2,1H3,(H,11,13)
InChIKeyDGGNMVMUKOVSKV-UHFFFAOYSA-N
MW243.72 g/mol
LogP2.79
Rot. Bonds4

About 5-(chloromethyl)-N-[(3-methylthiophen-2-yl)methyl]-1,3,4-oxadiazol-2-amine

5-(chloromethyl)-N-[(3-methylthiophen-2-yl)methyl]-1,3,4-oxadiazol-2-amine (PubChem CID 106958251) has the molecular formula C9H10ClN3OS and a molecular weight of 243.72 g/mol. Its IUPAC name is 5-(chloromethyl)-N-[(3-methylthiophen-2-yl)methyl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-(chloromethyl)-N-[(3-methylthiophen-2-yl)methyl]-1,3,4-oxadiazol-2-amine
PubChem CID106958251
Molecular FormulaC9H10ClN3OS
Molecular Weight243.72 g/mol
Exact Mass243.02
IUPAC Name5-(chloromethyl)-N-[(3-methylthiophen-2-yl)methyl]-1,3,4-oxadiazol-2-amine
SMILESCc1ccsc1CNc1nnc(CCl)o1
InChIInChI=1S/C9H10ClN3OS/c1-6-2-3-15-7(6)5-11-9-13-12-8(4-10)14-9/h2-3H,4-5H2,1H3,(H,11,13)
InChIKeyDGGNMVMUKOVSKV-UHFFFAOYSA-N
XLogP2.79
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.72
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-(ethylaminomethyl)-N-[(3-methylthiophen-2-yl)methyl]-1,3,4-oxadiazol-2-amine
CID 106963515
5-[(2-methoxyethylamino)methyl]-N-[(3-methylthiophen-2-yl)methyl]-1,3,4-oxadiazol-2-amine
CID 106963512
5-(1-aminoethyl)-N-[(3-methylthiophen-2-yl)methyl]-1,3,4-oxadiazol-2-amine
CID 106963509
5-(chloromethyl)-N-(thiophen-3-ylmethyl)-1,3,4-oxadiazol-2-amine
CID 106957660
N-[(4-bromothiophen-2-yl)methyl]-5-(chloromethyl)-1,3,4-oxadiazol-2-amine
CID 106957989
5-methyl-N-[(3-methylthiophen-2-yl)methyl]-1,3,4-thiadiazol-2-amine
CID 79003136
5-fluoro-N-[(3-methylthiophen-2-yl)methyl]pyrimidin-2-amine
CID 115750019
5-(chloromethyl)-N-(pyridin-2-ylmethyl)-1,3,4-oxadiazol-2-amine
CID 106956482
5-(chloromethyl)-N-[(3,4-difluorophenyl)methyl]-1,3,4-oxadiazol-2-amine
CID 106957049
2,6-dimethyl-N-[(3-methylthiophen-2-yl)methyl]aniline
CID 115749452
5-(2,2-dimethylpropyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,3,4-oxadiazol-2-amine
CID 75498297
N-[(3-methylthiophen-2-yl)methyl]-1,2,4-benzotriazin-3-amine
CID 103204399

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-N-[(3-methylthiophen-2-yl)methyl]-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-(chloromethyl)-N-[(3-methylthiophen-2-yl)methyl]-1,3,4-oxadiazol-2-amine (CID 106958251) is 5-(chloromethyl)-N-[(3-methylthiophen-2-yl)methyl]-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-(chloromethyl)-N-[(3-methylthiophen-2-yl)methyl]-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-(chloromethyl)-N-[(3-methylthiophen-2-yl)methyl]-1,3,4-oxadiazol-2-amine is Cc1ccsc1CNc1nnc(CCl)o1.
What is the InChIKey of 5-(chloromethyl)-N-[(3-methylthiophen-2-yl)methyl]-1,3,4-oxadiazol-2-amine?
The InChIKey is DGGNMVMUKOVSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN3OS/c1-6-2-3-15-7(6)5-11-9-13-12-8(4-10)14-9/h2-3H,4-5H2,1H3,(H,11,13).
What are the key properties of 5-(chloromethyl)-N-[(3-methylthiophen-2-yl)methyl]-1,3,4-oxadiazol-2-amine?
5-(chloromethyl)-N-[(3-methylthiophen-2-yl)methyl]-1,3,4-oxadiazol-2-amine has a molecular weight of 243.72 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-N-[(3-methylthiophen-2-yl)methyl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106958251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).