3-chloro-5-methyl-4-[[(4S)-4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]benzonitrile

C15H18ClN3S — CID 22951229

IUPAC3-chloro-5-methyl-4-[[(4S)-4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]benzonitrile
SMILESCc1cc(C#N)cc(Cl)c1NC1=N[C@@H](CC(C)C)CS1
InChIInChI=1S/C15H18ClN3S/c1-9(2)4-12-8-20-15(18-12)19-14-10(3)5-11(7-17)6-13(14)16/h5-6,9,12H,4,8H2,1-3H3,(H,18,19)/t12-/m0/s1
InChIKeyNIKVJYWJKGYXPH-LBPRGKRZSA-N
MW307.85 g/mol
LogP4.45
Rot. Bonds3

About 3-chloro-5-methyl-4-[[(4S)-4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]benzonitrile

3-chloro-5-methyl-4-[[(4S)-4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]benzonitrile (PubChem CID 22951229) has the molecular formula C15H18ClN3S and a molecular weight of 307.85 g/mol. Its IUPAC name is 3-chloro-5-methyl-4-[[(4S)-4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-chloro-5-methyl-4-[[(4S)-4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]benzonitrile
PubChem CID22951229
Molecular FormulaC15H18ClN3S
Molecular Weight307.85 g/mol
Exact Mass307.09
IUPAC Name3-chloro-5-methyl-4-[[(4S)-4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]benzonitrile
SMILESCc1cc(C#N)cc(Cl)c1NC1=N[C@@H](CC(C)C)CS1
InChIInChI=1S/C15H18ClN3S/c1-9(2)4-12-8-20-15(18-12)19-14-10(3)5-11(7-17)6-13(14)16/h5-6,9,12H,4,8H2,1-3H3,(H,18,19)/t12-/m0/s1
InChIKeyNIKVJYWJKGYXPH-LBPRGKRZSA-N
XLogP4.45
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.85
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-chloro-5-methyl-4-[[(4S)-4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]benzonitrile with MolForge

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Related Compounds

N-(2-chloro-6-methylphenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 2731146
N-[2-chloro-6-(trifluoromethyl)phenyl]-4-methyl-4,5-dihydro-1,3-thiazol-2-amine
CID 43382040
N-[2-chloro-6-(trifluoromethyl)phenyl]-5-methyl-4,5-dihydro-1,3-thiazol-2-amine
CID 43382041
N-[2-chloro-6-(trifluoromethyl)phenyl]-4-ethyl-4,5-dihydro-1,3-thiazol-2-amine
CID 43439478
N-[2-chloro-6-(trifluoromethyl)phenyl]-4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 61247260
N-[2-chloro-6-(trifluoromethyl)phenyl]-4,4-diethyl-5H-1,3-thiazol-2-amine
CID 62522916
N-[2-chloro-6-(trifluoromethyl)phenyl]-5-cyclopropyl-4,5-dihydro-1,3-thiazol-2-amine
CID 63296417
N-[2-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4,5-dihydro-1,3-thiazol-2-amine
CID 63667121
N-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-4,5-dihydro-1,3-thiazol-2-amine
CID 63668309
N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 63668462
N-[2-chloro-6-(trifluoromethyl)phenyl]-5-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 65036533
(4S)-N-[2-chloro-6-(trifluoromethyl)phenyl]-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine
CID 79245942

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-methyl-4-[[(4S)-4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]benzonitrile?
The IUPAC name of 3-chloro-5-methyl-4-[[(4S)-4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]benzonitrile (CID 22951229) is 3-chloro-5-methyl-4-[[(4S)-4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]benzonitrile.
What is the SMILES notation for 3-chloro-5-methyl-4-[[(4S)-4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]benzonitrile?
The canonical SMILES for 3-chloro-5-methyl-4-[[(4S)-4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]benzonitrile is Cc1cc(C#N)cc(Cl)c1NC1=N[C@@H](CC(C)C)CS1.
What is the InChIKey of 3-chloro-5-methyl-4-[[(4S)-4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]benzonitrile?
The InChIKey is NIKVJYWJKGYXPH-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H18ClN3S/c1-9(2)4-12-8-20-15(18-12)19-14-10(3)5-11(7-17)6-13(14)16/h5-6,9,12H,4,8H2,1-3H3,(H,18,19)/t12-/m0/s1.
What are the key properties of 3-chloro-5-methyl-4-[[(4S)-4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]benzonitrile?
3-chloro-5-methyl-4-[[(4S)-4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]benzonitrile has a molecular weight of 307.85 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-methyl-4-[[(4S)-4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]benzonitrile is sourced from PubChem (CID 22951229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).