3,4-dimethoxy-N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-5-[(E)-prop-1-enyl]benzamide

C22H29N3O3S — CID 24611027

IUPAC3,4-dimethoxy-N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-5-[(E)-prop-1-enyl]benzamide
SMILESC/C=C/c1cc(C(=O)Nc2nc(CN3CCC(C)CC3)cs2)cc(OC)c1OC
InChIInChI=1S/C22H29N3O3S/c1-5-6-16-11-17(12-19(27-3)20(16)28-4)21(26)24-22-23-18(14-29-22)13-25-9-7-15(2)8-10-25/h5-6,11-12,14-15H,7-10,13H2,1-4H3,(H,23,24,26)/b6-5+
InChIKeyVMNUETVCRJNZHI-AATRIKPKSA-N
MW415.56 g/mol
LogP4.68
Rot. Bonds7

About 3,4-dimethoxy-N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-5-[(E)-prop-1-enyl]benzamide

3,4-dimethoxy-N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-5-[(E)-prop-1-enyl]benzamide (PubChem CID 24611027) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-5-[(E)-prop-1-enyl]benzamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-5-[(E)-prop-1-enyl]benzamide
PubChem CID24611027
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC Name3,4-dimethoxy-N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-5-[(E)-prop-1-enyl]benzamide
SMILESC/C=C/c1cc(C(=O)Nc2nc(CN3CCC(C)CC3)cs2)cc(OC)c1OC
InChIInChI=1S/C22H29N3O3S/c1-5-6-16-11-17(12-19(27-3)20(16)28-4)21(26)24-22-23-18(14-29-22)13-25-9-7-15(2)8-10-25/h5-6,11-12,14-15H,7-10,13H2,1-4H3,(H,23,24,26)/b6-5+
InChIKeyVMNUETVCRJNZHI-AATRIKPKSA-N
XLogP4.68
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-5-[(E)-prop-1-enyl]benzamide?
The IUPAC name of 3,4-dimethoxy-N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-5-[(E)-prop-1-enyl]benzamide (CID 24611027) is 3,4-dimethoxy-N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-5-[(E)-prop-1-enyl]benzamide.
What is the SMILES notation for 3,4-dimethoxy-N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-5-[(E)-prop-1-enyl]benzamide?
The canonical SMILES for 3,4-dimethoxy-N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-5-[(E)-prop-1-enyl]benzamide is C/C=C/c1cc(C(=O)Nc2nc(CN3CCC(C)CC3)cs2)cc(OC)c1OC.
What is the InChIKey of 3,4-dimethoxy-N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-5-[(E)-prop-1-enyl]benzamide?
The InChIKey is VMNUETVCRJNZHI-AATRIKPKSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-5-6-16-11-17(12-19(27-3)20(16)28-4)21(26)24-22-23-18(14-29-22)13-25-9-7-15(2)8-10-25/h5-6,11-12,14-15H,7-10,13H2,1-4H3,(H,23,24,26)/b6-5+.
What are the key properties of 3,4-dimethoxy-N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-5-[(E)-prop-1-enyl]benzamide?
3,4-dimethoxy-N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-5-[(E)-prop-1-enyl]benzamide has a molecular weight of 415.56 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-5-[(E)-prop-1-enyl]benzamide is sourced from PubChem (CID 24611027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).