N-[[3-chloro-5-methoxy-4-[[4-(1,3-thiazol-2-yl)phenyl]methoxy]phenyl]methyl]-2H-tetrazol-5-amine

C19H17ClN6O2S — CID 122194056

IUPACN-[[3-chloro-5-methoxy-4-[[4-(1,3-thiazol-2-yl)phenyl]methoxy]phenyl]methyl]-2H-tetrazol-5-amine
SMILESCOc1cc(CNc2nn[nH]n2)cc(Cl)c1OCc1ccc(-c2nccs2)cc1
InChIInChI=1S/C19H17ClN6O2S/c1-27-16-9-13(10-22-19-23-25-26-24-19)8-15(20)17(16)28-11-12-2-4-14(5-3-12)18-21-6-7-29-18/h2-9H,10-11H2,1H3,(H2,22,23,24,25,26)
InChIKeyXWHSRFYLTDXBKY-UHFFFAOYSA-N
MW428.91 g/mol
LogP4.18
Rot. Bonds8

About N-[[3-chloro-5-methoxy-4-[[4-(1,3-thiazol-2-yl)phenyl]methoxy]phenyl]methyl]-2H-tetrazol-5-amine

N-[[3-chloro-5-methoxy-4-[[4-(1,3-thiazol-2-yl)phenyl]methoxy]phenyl]methyl]-2H-tetrazol-5-amine (PubChem CID 122194056) has the molecular formula C19H17ClN6O2S and a molecular weight of 428.91 g/mol. Its IUPAC name is N-[[3-chloro-5-methoxy-4-[[4-(1,3-thiazol-2-yl)phenyl]methoxy]phenyl]methyl]-2H-tetrazol-5-amine.

Molecular Properties

Compound NameN-[[3-chloro-5-methoxy-4-[[4-(1,3-thiazol-2-yl)phenyl]methoxy]phenyl]methyl]-2H-tetrazol-5-amine
PubChem CID122194056
Molecular FormulaC19H17ClN6O2S
Molecular Weight428.91 g/mol
Exact Mass428.08
IUPAC NameN-[[3-chloro-5-methoxy-4-[[4-(1,3-thiazol-2-yl)phenyl]methoxy]phenyl]methyl]-2H-tetrazol-5-amine
SMILESCOc1cc(CNc2nn[nH]n2)cc(Cl)c1OCc1ccc(-c2nccs2)cc1
InChIInChI=1S/C19H17ClN6O2S/c1-27-16-9-13(10-22-19-23-25-26-24-19)8-15(20)17(16)28-11-12-2-4-14(5-3-12)18-21-6-7-29-18/h2-9H,10-11H2,1H3,(H2,22,23,24,25,26)
InChIKeyXWHSRFYLTDXBKY-UHFFFAOYSA-N
XLogP4.18
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.91
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(4-Allyloxy-3-chloro-5-methoxy-benzyl)-thiazol-2-yl-amine
CID 2214994
N-[[3-chloro-5-methoxy-4-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methoxy]phenyl]methyl]-2H-tetrazol-5-amine
CID 122194058
N-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1,3-thiazol-2-amine
CID 19644553
N-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1,3-thiazol-2-amine
CID 49947855
N-[[3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1,3-thiazol-2-amine
CID 49947973
N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1,3-thiazol-2-amine
CID 49949521
N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1,3-thiazol-2-amine
CID 49949527
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-1,3-thiazol-2-amine
CID 49949627
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-1,3-thiazol-2-amine
CID 49931946
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1,3-thiazol-2-amine
CID 49931976
N-[(3-chloro-4,5-diethoxyphenyl)methyl]-1,3-thiazol-2-amine
CID 49932172
N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1,3-thiazol-2-amine
CID 49935051

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-5-methoxy-4-[[4-(1,3-thiazol-2-yl)phenyl]methoxy]phenyl]methyl]-2H-tetrazol-5-amine?
The IUPAC name of N-[[3-chloro-5-methoxy-4-[[4-(1,3-thiazol-2-yl)phenyl]methoxy]phenyl]methyl]-2H-tetrazol-5-amine (CID 122194056) is N-[[3-chloro-5-methoxy-4-[[4-(1,3-thiazol-2-yl)phenyl]methoxy]phenyl]methyl]-2H-tetrazol-5-amine.
What is the SMILES notation for N-[[3-chloro-5-methoxy-4-[[4-(1,3-thiazol-2-yl)phenyl]methoxy]phenyl]methyl]-2H-tetrazol-5-amine?
The canonical SMILES for N-[[3-chloro-5-methoxy-4-[[4-(1,3-thiazol-2-yl)phenyl]methoxy]phenyl]methyl]-2H-tetrazol-5-amine is COc1cc(CNc2nn[nH]n2)cc(Cl)c1OCc1ccc(-c2nccs2)cc1.
What is the InChIKey of N-[[3-chloro-5-methoxy-4-[[4-(1,3-thiazol-2-yl)phenyl]methoxy]phenyl]methyl]-2H-tetrazol-5-amine?
The InChIKey is XWHSRFYLTDXBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN6O2S/c1-27-16-9-13(10-22-19-23-25-26-24-19)8-15(20)17(16)28-11-12-2-4-14(5-3-12)18-21-6-7-29-18/h2-9H,10-11H2,1H3,(H2,22,23,24,25,26).
What are the key properties of N-[[3-chloro-5-methoxy-4-[[4-(1,3-thiazol-2-yl)phenyl]methoxy]phenyl]methyl]-2H-tetrazol-5-amine?
N-[[3-chloro-5-methoxy-4-[[4-(1,3-thiazol-2-yl)phenyl]methoxy]phenyl]methyl]-2H-tetrazol-5-amine has a molecular weight of 428.91 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-5-methoxy-4-[[4-(1,3-thiazol-2-yl)phenyl]methoxy]phenyl]methyl]-2H-tetrazol-5-amine is sourced from PubChem (CID 122194056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).