(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]prop-2-enamide

About (Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]prop-2-enamide

(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]prop-2-enamide (PubChem CID 108760817) has the molecular formula C25H27N3O3S and a molecular weight of 449.58 g/mol. Its IUPAC name is (Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name	(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]prop-2-enamide
PubChem CID	108760817
Molecular Formula	C25H27N3O3S
Molecular Weight	449.58 g/mol
Exact Mass	449.18
IUPAC Name	(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]prop-2-enamide
SMILES	CC1CCN(Cc2ccc3nc(NC(=O)/C=C\c4ccc5c(c4)OCCO5)sc3c2)CC1
InChI	InChI=1S/C25H27N3O3S/c1-17-8-10-28(11-9-17)16-19-2-5-20-23(15-19)32-25(26-20)27-24(29)7-4-18-3-6-21-22(14-18)31-13-12-30-21/h2-7,14-15,17H,8-13,16H2,1H3,(H,26,27,29)/b7-4-
InChIKey	LZCMHSINYKFBSK-DAXSKMNVSA-N
XLogP	4.95
TPSA	63.69 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.58
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]prop-2-enamide?

The IUPAC name of (Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]prop-2-enamide (CID 108760817) is (Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]prop-2-enamide.

What is the SMILES notation for (Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]prop-2-enamide?

The canonical SMILES for (Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]prop-2-enamide is CC1CCN(Cc2ccc3nc(NC(=O)/C=C\c4ccc5c(c4)OCCO5)sc3c2)CC1.

What is the InChIKey of (Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]prop-2-enamide?

The InChIKey is LZCMHSINYKFBSK-DAXSKMNVSA-N. The full InChI is InChI=1S/C25H27N3O3S/c1-17-8-10-28(11-9-17)16-19-2-5-20-23(15-19)32-25(26-20)27-24(29)7-4-18-3-6-21-22(14-18)31-13-12-30-21/h2-7,14-15,17H,8-13,16H2,1H3,(H,26,27,29)/b7-4-.

What are the key properties of (Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]prop-2-enamide?

(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]prop-2-enamide has a molecular weight of 449.58 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 108760817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).