2-[(2-amino-4-propan-2-yl-1,3-thiazol-5-yl)methyl]-4-chlorobenzonitrile

C14H14ClN3S — CID 64919870

IUPAC2-[(2-amino-4-propan-2-yl-1,3-thiazol-5-yl)methyl]-4-chlorobenzonitrile
SMILESCC(C)c1nc(N)sc1Cc1cc(Cl)ccc1C#N
InChIInChI=1S/C14H14ClN3S/c1-8(2)13-12(19-14(17)18-13)6-10-5-11(15)4-3-9(10)7-16/h3-5,8H,6H2,1-2H3,(H2,17,18)
InChIKeyRPKVRSANINOMON-UHFFFAOYSA-N
MW291.81 g/mol
LogP3.96
Rot. Bonds3

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

2-[(2-amino-4-propan-2-yl-1,3-thiazol-5-yl)methyl]-4-chlorobenzonitrile (PubChem CID 64919870) has the molecular formula C14H14ClN3S and a molecular weight of 291.81 g/mol. Its IUPAC name is 2-[(2-amino-4-propan-2-yl-1,3-thiazol-5-yl)methyl]-4-chlorobenzonitrile.

Molecular Properties

Compound Name2-[(2-amino-4-propan-2-yl-1,3-thiazol-5-yl)methyl]-4-chlorobenzonitrile
PubChem CID64919870
Molecular FormulaC14H14ClN3S
Molecular Weight291.81 g/mol
Exact Mass291.06
IUPAC Name2-[(2-amino-4-propan-2-yl-1,3-thiazol-5-yl)methyl]-4-chlorobenzonitrile
SMILESCC(C)c1nc(N)sc1Cc1cc(Cl)ccc1C#N
InChIInChI=1S/C14H14ClN3S/c1-8(2)13-12(19-14(17)18-13)6-10-5-11(15)4-3-9(10)7-16/h3-5,8H,6H2,1-2H3,(H2,17,18)
InChIKeyRPKVRSANINOMON-UHFFFAOYSA-N
XLogP3.96
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.81
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-4-propan-2-yl-1,3-thiazol-5-yl)methyl]-4-chlorobenzonitrile?
The IUPAC name of 2-[(2-amino-4-propan-2-yl-1,3-thiazol-5-yl)methyl]-4-chlorobenzonitrile (CID 64919870) is 2-[(2-amino-4-propan-2-yl-1,3-thiazol-5-yl)methyl]-4-chlorobenzonitrile.
What is the SMILES notation for 2-[(2-amino-4-propan-2-yl-1,3-thiazol-5-yl)methyl]-4-chlorobenzonitrile?
The canonical SMILES for 2-[(2-amino-4-propan-2-yl-1,3-thiazol-5-yl)methyl]-4-chlorobenzonitrile is CC(C)c1nc(N)sc1Cc1cc(Cl)ccc1C#N.
What is the InChIKey of 2-[(2-amino-4-propan-2-yl-1,3-thiazol-5-yl)methyl]-4-chlorobenzonitrile?
The InChIKey is RPKVRSANINOMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3S/c1-8(2)13-12(19-14(17)18-13)6-10-5-11(15)4-3-9(10)7-16/h3-5,8H,6H2,1-2H3,(H2,17,18).
What are the key properties of 2-[(2-amino-4-propan-2-yl-1,3-thiazol-5-yl)methyl]-4-chlorobenzonitrile?
2-[(2-amino-4-propan-2-yl-1,3-thiazol-5-yl)methyl]-4-chlorobenzonitrile has a molecular weight of 291.81 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-4-propan-2-yl-1,3-thiazol-5-yl)methyl]-4-chlorobenzonitrile is sourced from PubChem (CID 64919870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).