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

C18H17ClN2O2S — CID 168583829

IUPACN-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(2-phenoxyethoxy)aniline
SMILESClc1ncc(CNc2ccc(OCCOc3ccccc3)cc2)s1
InChIInChI=1S/C18H17ClN2O2S/c19-18-21-13-17(24-18)12-20-14-6-8-16(9-7-14)23-11-10-22-15-4-2-1-3-5-15/h1-9,13,20H,10-12H2
InChIKeyVHOWYYDUOHEHMS-UHFFFAOYSA-N
MW360.87 g/mol
LogP4.87
Rot. Bonds8

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

N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(2-phenoxyethoxy)aniline (PubChem CID 168583829) has the molecular formula C18H17ClN2O2S and a molecular weight of 360.87 g/mol. Its IUPAC name is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(2-phenoxyethoxy)aniline.

Molecular Properties

Compound NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(2-phenoxyethoxy)aniline
PubChem CID168583829
Molecular FormulaC18H17ClN2O2S
Molecular Weight360.87 g/mol
Exact Mass360.07
IUPAC NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(2-phenoxyethoxy)aniline
SMILESClc1ncc(CNc2ccc(OCCOc3ccccc3)cc2)s1
InChIInChI=1S/C18H17ClN2O2S/c19-18-21-13-17(24-18)12-20-14-6-8-16(9-7-14)23-11-10-22-15-4-2-1-3-5-15/h1-9,13,20H,10-12H2
InChIKeyVHOWYYDUOHEHMS-UHFFFAOYSA-N
XLogP4.87
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.87
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(3-pyrrolidin-1-ylpropoxy)aniline
CID 168584079
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(2-piperidin-1-ylethoxy)aniline
CID 168584019
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(3-phenylpropoxy)aniline
CID 168579677
4-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzonitrile
CID 168579564
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(3,4-dimethylphenoxy)aniline
CID 168583067
[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
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-(trifluoromethoxy)aniline
CID 168579556
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-methylsulfonylaniline
CID 168579595
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-iodo-3-methylaniline
CID 168581142

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(2-phenoxyethoxy)aniline?
The IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(2-phenoxyethoxy)aniline (CID 168583829) is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(2-phenoxyethoxy)aniline.
What is the SMILES notation for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(2-phenoxyethoxy)aniline?
The canonical SMILES for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(2-phenoxyethoxy)aniline is Clc1ncc(CNc2ccc(OCCOc3ccccc3)cc2)s1.
What is the InChIKey of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(2-phenoxyethoxy)aniline?
The InChIKey is VHOWYYDUOHEHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O2S/c19-18-21-13-17(24-18)12-20-14-6-8-16(9-7-14)23-11-10-22-15-4-2-1-3-5-15/h1-9,13,20H,10-12H2.
What are the key properties of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(2-phenoxyethoxy)aniline?
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(2-phenoxyethoxy)aniline has a molecular weight of 360.87 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(2-phenoxyethoxy)aniline is sourced from PubChem (CID 168583829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).