N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methanamine

C25H26N4O2S — CID 71292888

IUPACN-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methanamine
SMILESCc1nn(C)cc1CNCc1cnc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)s1
InChIInChI=1S/C25H26N4O2S/c1-17-20(16-29(2)28-17)13-26-14-22-15-27-25(32-22)30-21-9-11-24-19(12-21)8-10-23(31-24)18-6-4-3-5-7-18/h3-7,9,11-12,15-16,23,26H,8,10,13-14H2,1-2H3
InChIKeyORXIWPIEOXZOJM-UHFFFAOYSA-N
MW446.58 g/mol
LogP5.33
Rot. Bonds7

About N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methanamine

N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methanamine (PubChem CID 71292888) has the molecular formula C25H26N4O2S and a molecular weight of 446.58 g/mol. Its IUPAC name is N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methanamine.

Molecular Properties

Compound NameN-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methanamine
PubChem CID71292888
Molecular FormulaC25H26N4O2S
Molecular Weight446.58 g/mol
Exact Mass446.18
IUPAC NameN-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methanamine
SMILESCc1nn(C)cc1CNCc1cnc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)s1
InChIInChI=1S/C25H26N4O2S/c1-17-20(16-29(2)28-17)13-26-14-22-15-27-25(32-22)30-21-9-11-24-19(12-21)8-10-23(31-24)18-6-4-3-5-7-18/h3-7,9,11-12,15-16,23,26H,8,10,13-14H2,1-2H3
InChIKeyORXIWPIEOXZOJM-UHFFFAOYSA-N
XLogP5.33
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.58
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methanamine?
The IUPAC name of N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methanamine (CID 71292888) is N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methanamine.
What is the SMILES notation for N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methanamine?
The canonical SMILES for N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methanamine is Cc1nn(C)cc1CNCc1cnc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)s1.
What is the InChIKey of N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methanamine?
The InChIKey is ORXIWPIEOXZOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2S/c1-17-20(16-29(2)28-17)13-26-14-22-15-27-25(32-22)30-21-9-11-24-19(12-21)8-10-23(31-24)18-6-4-3-5-7-18/h3-7,9,11-12,15-16,23,26H,8,10,13-14H2,1-2H3.
What are the key properties of N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methanamine?
N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methanamine has a molecular weight of 446.58 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methanamine is sourced from PubChem (CID 71292888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).