N-[5-[(E)-3-(dimethylamino)prop-1-enyl]-3-phenylmethoxy-2-pyridinyl]-4-methyl-1,3-thiazol-2-amine;dihydrochloride

C21H26Cl2N4OS — CID 86639688

About N-[5-[(E)-3-(dimethylamino)prop-1-enyl]-3-phenylmethoxy-2-pyridinyl]-4-methyl-1,3-thiazol-2-amine;dihydrochloride

N-[5-[(E)-3-(dimethylamino)prop-1-enyl]-3-phenylmethoxy-2-pyridinyl]-4-methyl-1,3-thiazol-2-amine;dihydrochloride (PubChem CID 86639688) has the molecular formula C21H26Cl2N4OS and a molecular weight of 453.44 g/mol. Its IUPAC name is N-[5-[(E)-3-(dimethylamino)prop-1-enyl]-3-phenylmethoxy-2-pyridinyl]-4-methyl-1,3-thiazol-2-amine;dihydrochloride.

Molecular Properties

• Compound Name: N-[5-[(E)-3-(dimethylamino)prop-1-enyl]-3-phenylmethoxy-2-pyridinyl]-4-methyl-1,3-thiazol-2-amine;dihydrochloride
• PubChem CID: 86639688
• Molecular Formula: C21H26Cl2N4OS
• Molecular Weight: 453.44 g/mol
• Exact Mass: 452.12
• IUPAC Name: N-[5-[(E)-3-(dimethylamino)prop-1-enyl]-3-phenylmethoxy-2-pyridinyl]-4-methyl-1,3-thiazol-2-amine;dihydrochloride
• SMILES: Cc1csc(Nc2ncc(/C=C/CN(C)C)cc2OCc2ccccc2)n1.Cl.Cl
• InChI: InChI=1S/C21H24N4OS.2ClH/c1-16-15-27-21(23-16)24-20-19(26-14-17-8-5-4-6-9-17)12-18(13-22-20)10-7-11-25(2)3;;/h4-10,12-13,15H,11,14H2,1-3H3,(H,22,23,24);2*1H/b10-7+
• InChIKey: ORXYDSZWMIQZGM-WRQJSNHTSA-N
• XLogP: 5.59
• TPSA: 50.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.44
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[5-[(E)-3-(dimethylamino)prop-1-enyl]-3-phenylmethoxy-2-pyridinyl]-4-methyl-1,3-thiazol-2-amine;dihydrochloride?

The IUPAC name of N-[5-[(E)-3-(dimethylamino)prop-1-enyl]-3-phenylmethoxy-2-pyridinyl]-4-methyl-1,3-thiazol-2-amine;dihydrochloride (CID 86639688) is N-[5-[(E)-3-(dimethylamino)prop-1-enyl]-3-phenylmethoxy-2-pyridinyl]-4-methyl-1,3-thiazol-2-amine;dihydrochloride.

What is the SMILES notation for N-[5-[(E)-3-(dimethylamino)prop-1-enyl]-3-phenylmethoxy-2-pyridinyl]-4-methyl-1,3-thiazol-2-amine;dihydrochloride?

The canonical SMILES for N-[5-[(E)-3-(dimethylamino)prop-1-enyl]-3-phenylmethoxy-2-pyridinyl]-4-methyl-1,3-thiazol-2-amine;dihydrochloride is Cc1csc(Nc2ncc(/C=C/CN(C)C)cc2OCc2ccccc2)n1.Cl.Cl.

What is the InChIKey of N-[5-[(E)-3-(dimethylamino)prop-1-enyl]-3-phenylmethoxy-2-pyridinyl]-4-methyl-1,3-thiazol-2-amine;dihydrochloride?

The InChIKey is ORXYDSZWMIQZGM-WRQJSNHTSA-N. The full InChI is InChI=1S/C21H24N4OS.2ClH/c1-16-15-27-21(23-16)24-20-19(26-14-17-8-5-4-6-9-17)12-18(13-22-20)10-7-11-25(2)3;;/h4-10,12-13,15H,11,14H2,1-3H3,(H,22,23,24);2*1H/b10-7+;;.

What are the key properties of N-[5-[(E)-3-(dimethylamino)prop-1-enyl]-3-phenylmethoxy-2-pyridinyl]-4-methyl-1,3-thiazol-2-amine;dihydrochloride?

N-[5-[(E)-3-(dimethylamino)prop-1-enyl]-3-phenylmethoxy-2-pyridinyl]-4-methyl-1,3-thiazol-2-amine;dihydrochloride has a molecular weight of 453.44 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(E)-3-(dimethylamino)prop-1-enyl]-3-phenylmethoxy-2-pyridinyl]-4-methyl-1,3-thiazol-2-amine;dihydrochloride is sourced from PubChem (CID 86639688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).