2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-6-methylbenzonitrile

C16H19N3S — CID 107803658

IUPAC2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-6-methylbenzonitrile
SMILESCc1cccc(NCc2cnc(C(C)(C)C)s2)c1C#N
InChIInChI=1S/C16H19N3S/c1-11-6-5-7-14(13(11)8-17)18-9-12-10-19-15(20-12)16(2,3)4/h5-7,10,18H,9H2,1-4H3
InChIKeyDMRQRNWRZGQXOL-UHFFFAOYSA-N
MW285.42 g/mol
LogP4.23
Rot. Bonds3

About 2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-6-methylbenzonitrile

2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-6-methylbenzonitrile (PubChem CID 107803658) has the molecular formula C16H19N3S and a molecular weight of 285.42 g/mol. Its IUPAC name is 2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-6-methylbenzonitrile.

Molecular Properties

Compound Name2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-6-methylbenzonitrile
PubChem CID107803658
Molecular FormulaC16H19N3S
Molecular Weight285.42 g/mol
Exact Mass285.13
IUPAC Name2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-6-methylbenzonitrile
SMILESCc1cccc(NCc2cnc(C(C)(C)C)s2)c1C#N
InChIInChI=1S/C16H19N3S/c1-11-6-5-7-14(13(11)8-17)18-9-12-10-19-15(20-12)16(2,3)4/h5-7,10,18H,9H2,1-4H3
InChIKeyDMRQRNWRZGQXOL-UHFFFAOYSA-N
XLogP4.23
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.42
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-6-methylbenzonitrile?
The IUPAC name of 2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-6-methylbenzonitrile (CID 107803658) is 2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-6-methylbenzonitrile.
What is the SMILES notation for 2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-6-methylbenzonitrile?
The canonical SMILES for 2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-6-methylbenzonitrile is Cc1cccc(NCc2cnc(C(C)(C)C)s2)c1C#N.
What is the InChIKey of 2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-6-methylbenzonitrile?
The InChIKey is DMRQRNWRZGQXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3S/c1-11-6-5-7-14(13(11)8-17)18-9-12-10-19-15(20-12)16(2,3)4/h5-7,10,18H,9H2,1-4H3.
What are the key properties of 2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-6-methylbenzonitrile?
2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-6-methylbenzonitrile has a molecular weight of 285.42 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-6-methylbenzonitrile is sourced from PubChem (CID 107803658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).