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

C16H17ClN4OS — CID 168582679

IUPACN-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[(1,5-dimethylpyrazol-4-yl)methoxy]aniline
SMILESCc1c(COc2ccc(NCc3cnc(Cl)s3)cc2)cnn1C
InChIInChI=1S/C16H17ClN4OS/c1-11-12(7-20-21(11)2)10-22-14-5-3-13(4-6-14)18-8-15-9-19-16(17)23-15/h3-7,9,18H,8,10H2,1-2H3
InChIKeyBVPUFNOVWRINDZ-UHFFFAOYSA-N
MW348.86 g/mol
LogP4.03
Rot. Bonds6

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

N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[(1,5-dimethylpyrazol-4-yl)methoxy]aniline (PubChem CID 168582679) has the molecular formula C16H17ClN4OS and a molecular weight of 348.86 g/mol. Its IUPAC name is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[(1,5-dimethylpyrazol-4-yl)methoxy]aniline.

Molecular Properties

Compound NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[(1,5-dimethylpyrazol-4-yl)methoxy]aniline
PubChem CID168582679
Molecular FormulaC16H17ClN4OS
Molecular Weight348.86 g/mol
Exact Mass348.08
IUPAC NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[(1,5-dimethylpyrazol-4-yl)methoxy]aniline
SMILESCc1c(COc2ccc(NCc3cnc(Cl)s3)cc2)cnn1C
InChIInChI=1S/C16H17ClN4OS/c1-11-12(7-20-21(11)2)10-22-14-5-3-13(4-6-14)18-8-15-9-19-16(17)23-15/h3-7,9,18H,8,10H2,1-2H3
InChIKeyBVPUFNOVWRINDZ-UHFFFAOYSA-N
XLogP4.03
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.86
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(2-phenoxyethoxy)aniline
CID 168583829
2-[4-[(1,5-dimethylpyrazol-4-yl)methylamino]phenoxy]ethanol
CID 109482346
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(3,4-dimethylphenoxy)aniline
CID 168583067
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(3-pyrrolidin-1-ylpropoxy)aniline
CID 168584079
2-[[4-[(1,5-dimethylpyrazol-4-yl)methoxy]anilino]methylidene]propanedinitrile
CID 168543561
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(2-piperidin-1-ylethoxy)aniline
CID 168584019
methyl 2-[4-[(1,5-dimethylpyrazol-4-yl)methylamino]phenoxy]acetate
CID 79570390
N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-methylaniline
CID 19619046
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-iodo-3-methylaniline
CID 168581142
4-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzonitrile
CID 168579564
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-ethoxynaphthalen-2-amine
CID 168582544
4-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methylaniline
CID 168582394

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[(1,5-dimethylpyrazol-4-yl)methoxy]aniline?
The IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[(1,5-dimethylpyrazol-4-yl)methoxy]aniline (CID 168582679) is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[(1,5-dimethylpyrazol-4-yl)methoxy]aniline.
What is the SMILES notation for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[(1,5-dimethylpyrazol-4-yl)methoxy]aniline?
The canonical SMILES for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[(1,5-dimethylpyrazol-4-yl)methoxy]aniline is Cc1c(COc2ccc(NCc3cnc(Cl)s3)cc2)cnn1C.
What is the InChIKey of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[(1,5-dimethylpyrazol-4-yl)methoxy]aniline?
The InChIKey is BVPUFNOVWRINDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4OS/c1-11-12(7-20-21(11)2)10-22-14-5-3-13(4-6-14)18-8-15-9-19-16(17)23-15/h3-7,9,18H,8,10H2,1-2H3.
What are the key properties of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[(1,5-dimethylpyrazol-4-yl)methoxy]aniline?
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[(1,5-dimethylpyrazol-4-yl)methoxy]aniline has a molecular weight of 348.86 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[(1,5-dimethylpyrazol-4-yl)methoxy]aniline is sourced from PubChem (CID 168582679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).