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

C18H17ClN2OS — CID 168583067

IUPACN-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(3,4-dimethylphenoxy)aniline
SMILESCc1ccc(Oc2ccc(NCc3cnc(Cl)s3)cc2)cc1C
InChIInChI=1S/C18H17ClN2OS/c1-12-3-6-16(9-13(12)2)22-15-7-4-14(5-8-15)20-10-17-11-21-18(19)23-17/h3-9,11,20H,10H2,1-2H3
InChIKeyYAQCMILAFCSAQC-UHFFFAOYSA-N
MW344.87 g/mol
LogP5.82
Rot. Bonds5

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

N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(3,4-dimethylphenoxy)aniline (PubChem CID 168583067) has the molecular formula C18H17ClN2OS and a molecular weight of 344.87 g/mol. Its IUPAC name is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(3,4-dimethylphenoxy)aniline.

Molecular Properties

Compound NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(3,4-dimethylphenoxy)aniline
PubChem CID168583067
Molecular FormulaC18H17ClN2OS
Molecular Weight344.87 g/mol
Exact Mass344.08
IUPAC NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(3,4-dimethylphenoxy)aniline
SMILESCc1ccc(Oc2ccc(NCc3cnc(Cl)s3)cc2)cc1C
InChIInChI=1S/C18H17ClN2OS/c1-12-3-6-16(9-13(12)2)22-15-7-4-14(5-8-15)20-10-17-11-21-18(19)23-17/h3-9,11,20H,10H2,1-2H3
InChIKeyYAQCMILAFCSAQC-UHFFFAOYSA-N
XLogP5.82
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.87
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(3,4-dimethylphenyl)aniline
CID 168582409
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-chloro-1,3-thiazol-5-yl)methyl]-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]aniline
CID 168583225
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(2-phenoxyethoxy)aniline
CID 168583829
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-ethoxynaphthalen-2-amine
CID 168582544
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[(1,5-dimethylpyrazol-4-yl)methoxy]aniline
CID 168582679
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(6-methylpyrazin-2-yl)oxyaniline
CID 168583427
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-methylsulfonylaniline
CID 168579595
1-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-N,4-N-diethylbenzene-1,4-diamine
CID 168581662
N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-3,4-dimethylaniline
CID 54883704
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-dimethylphenoxy)aniline?
The IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(3,4-dimethylphenoxy)aniline (CID 168583067) is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(3,4-dimethylphenoxy)aniline.
What is the SMILES notation for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(3,4-dimethylphenoxy)aniline?
The canonical SMILES for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(3,4-dimethylphenoxy)aniline is Cc1ccc(Oc2ccc(NCc3cnc(Cl)s3)cc2)cc1C.
What is the InChIKey of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(3,4-dimethylphenoxy)aniline?
The InChIKey is YAQCMILAFCSAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2OS/c1-12-3-6-16(9-13(12)2)22-15-7-4-14(5-8-15)20-10-17-11-21-18(19)23-17/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-dimethylphenoxy)aniline?
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(3,4-dimethylphenoxy)aniline has a molecular weight of 344.87 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(3,4-dimethylphenoxy)aniline is sourced from PubChem (CID 168583067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).