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

C15H16ClN3S — CID 63120652

IUPAC5-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-2-chlorobenzonitrile
SMILESCC(C)(C)c1ncc(CNc2ccc(Cl)c(C#N)c2)s1
InChIInChI=1S/C15H16ClN3S/c1-15(2,3)14-19-9-12(20-14)8-18-11-4-5-13(16)10(6-11)7-17/h4-6,9,18H,8H2,1-3H3
InChIKeyKIQSZOXLBHTBBC-UHFFFAOYSA-N
MW305.83 g/mol
LogP4.58
Rot. Bonds3

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

5-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-2-chlorobenzonitrile (PubChem CID 63120652) has the molecular formula C15H16ClN3S and a molecular weight of 305.83 g/mol. Its IUPAC name is 5-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-2-chlorobenzonitrile.

Molecular Properties

Compound Name5-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-2-chlorobenzonitrile
PubChem CID63120652
Molecular FormulaC15H16ClN3S
Molecular Weight305.83 g/mol
Exact Mass305.08
IUPAC Name5-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-2-chlorobenzonitrile
SMILESCC(C)(C)c1ncc(CNc2ccc(Cl)c(C#N)c2)s1
InChIInChI=1S/C15H16ClN3S/c1-15(2,3)14-19-9-12(20-14)8-18-11-4-5-13(16)10(6-11)7-17/h4-6,9,18H,8H2,1-3H3
InChIKeyKIQSZOXLBHTBBC-UHFFFAOYSA-N
XLogP4.58
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.83
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-fluoro-3-methylaniline
CID 55177353
N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-2-chloro-4-fluoroaniline
CID 63120671
2-chloro-5-(1,3-thiazol-4-ylmethylamino)benzonitrile
CID 60721480
3-bromo-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline
CID 82863669
N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-ethoxy-3-fluoroaniline
CID 115593197
4-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methylaniline
CID 168582394
2-chloro-5-[(5-methyl-1H-pyrazol-4-yl)methylamino]benzonitrile
CID 43686981
2-chloro-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]benzonitrile
CID 43425609
4-bromo-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-3,5-dimethylaniline
CID 107571706
N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-6-methylsulfonylpyridin-3-amine
CID 63120598
N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-5-chloro-1,3-benzothiazol-4-amine
CID 63120597
2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-6-methylbenzonitrile
CID 107803658

Frequently Asked Questions

What is the IUPAC name of 5-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-2-chlorobenzonitrile?
The IUPAC name of 5-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-2-chlorobenzonitrile (CID 63120652) is 5-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-2-chlorobenzonitrile.
What is the SMILES notation for 5-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-2-chlorobenzonitrile?
The canonical SMILES for 5-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-2-chlorobenzonitrile is CC(C)(C)c1ncc(CNc2ccc(Cl)c(C#N)c2)s1.
What is the InChIKey of 5-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-2-chlorobenzonitrile?
The InChIKey is KIQSZOXLBHTBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3S/c1-15(2,3)14-19-9-12(20-14)8-18-11-4-5-13(16)10(6-11)7-17/h4-6,9,18H,8H2,1-3H3.
What are the key properties of 5-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-2-chlorobenzonitrile?
5-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-2-chlorobenzonitrile has a molecular weight of 305.83 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-2-chlorobenzonitrile is sourced from PubChem (CID 63120652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).