3-[(2-amino-4-propyl-1,3-thiazol-5-yl)methyl]-4-methylbenzonitrile

C15H17N3S — CID 62105460

IUPAC3-[(2-amino-4-propyl-1,3-thiazol-5-yl)methyl]-4-methylbenzonitrile
SMILESCCCc1nc(N)sc1Cc1cc(C#N)ccc1C
InChIInChI=1S/C15H17N3S/c1-3-4-13-14(19-15(17)18-13)8-12-7-11(9-16)6-5-10(12)2/h5-7H,3-4,8H2,1-2H3,(H2,17,18)
InChIKeyLXYORGYGLRPPSH-UHFFFAOYSA-N
MW271.39 g/mol
LogP3.45
Rot. Bonds4

About 3-[(2-amino-4-propyl-1,3-thiazol-5-yl)methyl]-4-methylbenzonitrile

3-[(2-amino-4-propyl-1,3-thiazol-5-yl)methyl]-4-methylbenzonitrile (PubChem CID 62105460) has the molecular formula C15H17N3S and a molecular weight of 271.39 g/mol. Its IUPAC name is 3-[(2-amino-4-propyl-1,3-thiazol-5-yl)methyl]-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[(2-amino-4-propyl-1,3-thiazol-5-yl)methyl]-4-methylbenzonitrile
PubChem CID62105460
Molecular FormulaC15H17N3S
Molecular Weight271.39 g/mol
Exact Mass271.11
IUPAC Name3-[(2-amino-4-propyl-1,3-thiazol-5-yl)methyl]-4-methylbenzonitrile
SMILESCCCc1nc(N)sc1Cc1cc(C#N)ccc1C
InChIInChI=1S/C15H17N3S/c1-3-4-13-14(19-15(17)18-13)8-12-7-11(9-16)6-5-10(12)2/h5-7H,3-4,8H2,1-2H3,(H2,17,18)
InChIKeyLXYORGYGLRPPSH-UHFFFAOYSA-N
XLogP3.45
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-4-propyl-1,3-thiazol-5-yl)methyl]-4-methylbenzonitrile?
The IUPAC name of 3-[(2-amino-4-propyl-1,3-thiazol-5-yl)methyl]-4-methylbenzonitrile (CID 62105460) is 3-[(2-amino-4-propyl-1,3-thiazol-5-yl)methyl]-4-methylbenzonitrile.
What is the SMILES notation for 3-[(2-amino-4-propyl-1,3-thiazol-5-yl)methyl]-4-methylbenzonitrile?
The canonical SMILES for 3-[(2-amino-4-propyl-1,3-thiazol-5-yl)methyl]-4-methylbenzonitrile is CCCc1nc(N)sc1Cc1cc(C#N)ccc1C.
What is the InChIKey of 3-[(2-amino-4-propyl-1,3-thiazol-5-yl)methyl]-4-methylbenzonitrile?
The InChIKey is LXYORGYGLRPPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3S/c1-3-4-13-14(19-15(17)18-13)8-12-7-11(9-16)6-5-10(12)2/h5-7H,3-4,8H2,1-2H3,(H2,17,18).
What are the key properties of 3-[(2-amino-4-propyl-1,3-thiazol-5-yl)methyl]-4-methylbenzonitrile?
3-[(2-amino-4-propyl-1,3-thiazol-5-yl)methyl]-4-methylbenzonitrile has a molecular weight of 271.39 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-4-propyl-1,3-thiazol-5-yl)methyl]-4-methylbenzonitrile is sourced from PubChem (CID 62105460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).