N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(3,4-dimethylphenyl)aniline

C18H17ClN2S — CID 168582409

IUPACN-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(3,4-dimethylphenyl)aniline
SMILESCc1ccc(-c2ccc(NCc3cnc(Cl)s3)cc2)cc1C
InChIInChI=1S/C18H17ClN2S/c1-12-3-4-15(9-13(12)2)14-5-7-16(8-6-14)20-10-17-11-21-18(19)22-17/h3-9,11,20H,10H2,1-2H3
InChIKeyIUBKAUNJFQBQFP-UHFFFAOYSA-N
MW328.87 g/mol
LogP5.69
Rot. Bonds4

About N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(3,4-dimethylphenyl)aniline

N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(3,4-dimethylphenyl)aniline (PubChem CID 168582409) has the molecular formula C18H17ClN2S and a molecular weight of 328.87 g/mol. Its IUPAC name is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(3,4-dimethylphenyl)aniline.

Molecular Properties

Compound NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(3,4-dimethylphenyl)aniline
PubChem CID168582409
Molecular FormulaC18H17ClN2S
Molecular Weight328.87 g/mol
Exact Mass328.08
IUPAC NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(3,4-dimethylphenyl)aniline
SMILESCc1ccc(-c2ccc(NCc3cnc(Cl)s3)cc2)cc1C
InChIInChI=1S/C18H17ClN2S/c1-12-3-4-15(9-13(12)2)14-5-7-16(8-6-14)20-10-17-11-21-18(19)22-17/h3-9,11,20H,10H2,1-2H3
InChIKeyIUBKAUNJFQBQFP-UHFFFAOYSA-N
XLogP5.69
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.87
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(3,4-dimethylphenoxy)aniline
CID 168583067
4-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methylaniline
CID 168582394
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-iodo-3-methylaniline
CID 168581142
N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-3,4-dimethylaniline
CID 54883704
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-quinolin-3-ylaniline
CID 168581849
N-[5-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-methylphenyl]-4-methylbenzamide
CID 168581864
1-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-N,4-N-diethylbenzene-1,4-diamine
CID 168581662
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-methylsulfonylaniline
CID 168579595
4-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzonitrile
CID 168579564
[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]boronic acid
CID 168583966
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(difluoromethyl)aniline
CID 168580395
ethyl 4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-methylbenzoate
CID 168580385

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(3,4-dimethylphenyl)aniline?
The IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(3,4-dimethylphenyl)aniline (CID 168582409) is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(3,4-dimethylphenyl)aniline.
What is the SMILES notation for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(3,4-dimethylphenyl)aniline?
The canonical SMILES for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(3,4-dimethylphenyl)aniline is Cc1ccc(-c2ccc(NCc3cnc(Cl)s3)cc2)cc1C.
What is the InChIKey of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(3,4-dimethylphenyl)aniline?
The InChIKey is IUBKAUNJFQBQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2S/c1-12-3-4-15(9-13(12)2)14-5-7-16(8-6-14)20-10-17-11-21-18(19)22-17/h3-9,11,20H,10H2,1-2H3.
What are the key properties of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(3,4-dimethylphenyl)aniline?
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(3,4-dimethylphenyl)aniline has a molecular weight of 328.87 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(3,4-dimethylphenyl)aniline is sourced from PubChem (CID 168582409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).