4-chloro-2-methoxy-5-methyl-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]aniline

C17H16ClN3OS — CID 99586504

IUPAC4-chloro-2-methoxy-5-methyl-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]aniline
SMILESCOc1cc(Cl)c(C)cc1NCc1nnc(-c2ccccc2)s1
InChIInChI=1S/C17H16ClN3OS/c1-11-8-14(15(22-2)9-13(11)18)19-10-16-20-21-17(23-16)12-6-4-3-5-7-12/h3-9,19H,10H2,1-2H3
InChIKeyZBLRTPBGGKKFHK-UHFFFAOYSA-N
MW345.86 g/mol
LogP4.79
Rot. Bonds5

About 4-chloro-2-methoxy-5-methyl-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]aniline

4-chloro-2-methoxy-5-methyl-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]aniline (PubChem CID 99586504) has the molecular formula C17H16ClN3OS and a molecular weight of 345.86 g/mol. Its IUPAC name is 4-chloro-2-methoxy-5-methyl-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]aniline.

Molecular Properties

Compound Name4-chloro-2-methoxy-5-methyl-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]aniline
PubChem CID99586504
Molecular FormulaC17H16ClN3OS
Molecular Weight345.86 g/mol
Exact Mass345.07
IUPAC Name4-chloro-2-methoxy-5-methyl-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]aniline
SMILESCOc1cc(Cl)c(C)cc1NCc1nnc(-c2ccccc2)s1
InChIInChI=1S/C17H16ClN3OS/c1-11-8-14(15(22-2)9-13(11)18)19-10-16-20-21-17(23-16)12-6-4-3-5-7-12/h3-9,19H,10H2,1-2H3
InChIKeyZBLRTPBGGKKFHK-UHFFFAOYSA-N
XLogP4.79
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.86
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-chloro-2-methoxy-5-methylanilino)methyl]thiophen-3-amine
CID 66387695
4-chloro-2-methoxy-5-methyl-N-[(3-methyl-2-pyridinyl)methyl]aniline
CID 112649973
4-chloro-N-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methoxy-5-methylaniline
CID 110652392
4-chloro-N-[(3,5-difluorophenyl)methyl]-2-methoxy-5-methylaniline
CID 105402906
4-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-2-methoxy-5-methylaniline
CID 63419097
4-chloro-2-methoxy-5-methyl-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66408910
6-N-benzyl-4-N-(4-chloro-2-methoxy-5-methylphenyl)pyrimidine-4,6-diamine
CID 112858867
3-[(4-chloro-2-methoxy-5-methylanilino)methyl]benzamide
CID 28529683
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 2553139
5-[(4-chloro-2-methoxy-5-methylanilino)methyl]thiophene-2-carbonitrile
CID 115675880
4-chloro-N-[(2,5-difluorophenyl)methyl]-2-methoxy-5-methylaniline
CID 43312549
4-chloro-2-methoxy-5-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]aniline
CID 103741991

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methoxy-5-methyl-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]aniline?
The IUPAC name of 4-chloro-2-methoxy-5-methyl-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]aniline (CID 99586504) is 4-chloro-2-methoxy-5-methyl-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]aniline.
What is the SMILES notation for 4-chloro-2-methoxy-5-methyl-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]aniline?
The canonical SMILES for 4-chloro-2-methoxy-5-methyl-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]aniline is COc1cc(Cl)c(C)cc1NCc1nnc(-c2ccccc2)s1.
What is the InChIKey of 4-chloro-2-methoxy-5-methyl-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]aniline?
The InChIKey is ZBLRTPBGGKKFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3OS/c1-11-8-14(15(22-2)9-13(11)18)19-10-16-20-21-17(23-16)12-6-4-3-5-7-12/h3-9,19H,10H2,1-2H3.
What are the key properties of 4-chloro-2-methoxy-5-methyl-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]aniline?
4-chloro-2-methoxy-5-methyl-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]aniline has a molecular weight of 345.86 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methoxy-5-methyl-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]aniline is sourced from PubChem (CID 99586504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).