[2-(aminomethyl)azetidin-1-yl]-[5-(4-ethylphenyl)-2-methyl-1,3-thiazol-4-yl]methanone

C17H21N3OS — CID 67018323

IUPAC[2-(aminomethyl)azetidin-1-yl]-[5-(4-ethylphenyl)-2-methyl-1,3-thiazol-4-yl]methanone
SMILESCCc1ccc(-c2sc(C)nc2C(=O)N2CCC2CN)cc1
InChIInChI=1S/C17H21N3OS/c1-3-12-4-6-13(7-5-12)16-15(19-11(2)22-16)17(21)20-9-8-14(20)10-18/h4-7,14H,3,8-10,18H2,1-2H3
InChIKeyJNQRHHXRYCPACD-UHFFFAOYSA-N
MW315.44 g/mol
LogP2.85
Rot. Bonds4

About [2-(aminomethyl)azetidin-1-yl]-[5-(4-ethylphenyl)-2-methyl-1,3-thiazol-4-yl]methanone

[2-(aminomethyl)azetidin-1-yl]-[5-(4-ethylphenyl)-2-methyl-1,3-thiazol-4-yl]methanone (PubChem CID 67018323) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is [2-(aminomethyl)azetidin-1-yl]-[5-(4-ethylphenyl)-2-methyl-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[2-(aminomethyl)azetidin-1-yl]-[5-(4-ethylphenyl)-2-methyl-1,3-thiazol-4-yl]methanone
PubChem CID67018323
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Name[2-(aminomethyl)azetidin-1-yl]-[5-(4-ethylphenyl)-2-methyl-1,3-thiazol-4-yl]methanone
SMILESCCc1ccc(-c2sc(C)nc2C(=O)N2CCC2CN)cc1
InChIInChI=1S/C17H21N3OS/c1-3-12-4-6-13(7-5-12)16-15(19-11(2)22-16)17(21)20-9-8-14(20)10-18/h4-7,14H,3,8-10,18H2,1-2H3
InChIKeyJNQRHHXRYCPACD-UHFFFAOYSA-N
XLogP2.85
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)azetidin-1-yl]-[5-(4-ethylphenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The IUPAC name of [2-(aminomethyl)azetidin-1-yl]-[5-(4-ethylphenyl)-2-methyl-1,3-thiazol-4-yl]methanone (CID 67018323) is [2-(aminomethyl)azetidin-1-yl]-[5-(4-ethylphenyl)-2-methyl-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [2-(aminomethyl)azetidin-1-yl]-[5-(4-ethylphenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [2-(aminomethyl)azetidin-1-yl]-[5-(4-ethylphenyl)-2-methyl-1,3-thiazol-4-yl]methanone is CCc1ccc(-c2sc(C)nc2C(=O)N2CCC2CN)cc1.
What is the InChIKey of [2-(aminomethyl)azetidin-1-yl]-[5-(4-ethylphenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The InChIKey is JNQRHHXRYCPACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS/c1-3-12-4-6-13(7-5-12)16-15(19-11(2)22-16)17(21)20-9-8-14(20)10-18/h4-7,14H,3,8-10,18H2,1-2H3.
What are the key properties of [2-(aminomethyl)azetidin-1-yl]-[5-(4-ethylphenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
[2-(aminomethyl)azetidin-1-yl]-[5-(4-ethylphenyl)-2-methyl-1,3-thiazol-4-yl]methanone has a molecular weight of 315.44 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)azetidin-1-yl]-[5-(4-ethylphenyl)-2-methyl-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 67018323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).