N-[(2,3-dimethoxyphenyl)methyl]-4-methyl-5-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-3-yl]-1,3-thiazol-2-amine

C22H28N4O3S — CID 26357610

IUPACN-[(2,3-dimethoxyphenyl)methyl]-4-methyl-5-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-3-yl]-1,3-thiazol-2-amine
SMILESCOc1cccc(CNc2nc(C)c(-c3ccn(C[C@H]4CCCCO4)n3)s2)c1OC
InChIInChI=1S/C22H28N4O3S/c1-15-21(18-10-11-26(25-18)14-17-8-4-5-12-29-17)30-22(24-15)23-13-16-7-6-9-19(27-2)20(16)28-3/h6-7,9-11,17H,4-5,8,12-14H2,1-3H3,(H,23,24)/t17-/m1/s1
InChIKeyVNICHIOYORMZMA-QGZVFWFLSA-N
MW428.56 g/mol
LogP4.51
Rot. Bonds8

About N-[(2,3-dimethoxyphenyl)methyl]-4-methyl-5-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-3-yl]-1,3-thiazol-2-amine

N-[(2,3-dimethoxyphenyl)methyl]-4-methyl-5-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-3-yl]-1,3-thiazol-2-amine (PubChem CID 26357610) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is N-[(2,3-dimethoxyphenyl)methyl]-4-methyl-5-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-3-yl]-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[(2,3-dimethoxyphenyl)methyl]-4-methyl-5-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-3-yl]-1,3-thiazol-2-amine
PubChem CID26357610
Molecular FormulaC22H28N4O3S
Molecular Weight428.56 g/mol
Exact Mass428.19
IUPAC NameN-[(2,3-dimethoxyphenyl)methyl]-4-methyl-5-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-3-yl]-1,3-thiazol-2-amine
SMILESCOc1cccc(CNc2nc(C)c(-c3ccn(C[C@H]4CCCCO4)n3)s2)c1OC
InChIInChI=1S/C22H28N4O3S/c1-15-21(18-10-11-26(25-18)14-17-8-4-5-12-29-17)30-22(24-15)23-13-16-7-6-9-19(27-2)20(16)28-3/h6-7,9-11,17H,4-5,8,12-14H2,1-3H3,(H,23,24)/t17-/m1/s1
InChIKeyVNICHIOYORMZMA-QGZVFWFLSA-N
XLogP4.51
TPSA70.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-4-methyl-5-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-3-yl]-1,3-thiazol-2-amine?
The IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-4-methyl-5-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-3-yl]-1,3-thiazol-2-amine (CID 26357610) is N-[(2,3-dimethoxyphenyl)methyl]-4-methyl-5-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-3-yl]-1,3-thiazol-2-amine.
What is the SMILES notation for N-[(2,3-dimethoxyphenyl)methyl]-4-methyl-5-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-3-yl]-1,3-thiazol-2-amine?
The canonical SMILES for N-[(2,3-dimethoxyphenyl)methyl]-4-methyl-5-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-3-yl]-1,3-thiazol-2-amine is COc1cccc(CNc2nc(C)c(-c3ccn(C[C@H]4CCCCO4)n3)s2)c1OC.
What is the InChIKey of N-[(2,3-dimethoxyphenyl)methyl]-4-methyl-5-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-3-yl]-1,3-thiazol-2-amine?
The InChIKey is VNICHIOYORMZMA-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H28N4O3S/c1-15-21(18-10-11-26(25-18)14-17-8-4-5-12-29-17)30-22(24-15)23-13-16-7-6-9-19(27-2)20(16)28-3/h6-7,9-11,17H,4-5,8,12-14H2,1-3H3,(H,23,24)/t17-/m1/s1.
What are the key properties of N-[(2,3-dimethoxyphenyl)methyl]-4-methyl-5-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-3-yl]-1,3-thiazol-2-amine?
N-[(2,3-dimethoxyphenyl)methyl]-4-methyl-5-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-3-yl]-1,3-thiazol-2-amine has a molecular weight of 428.56 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dimethoxyphenyl)methyl]-4-methyl-5-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-3-yl]-1,3-thiazol-2-amine is sourced from PubChem (CID 26357610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).