(Z)-2-methyl-4-(3-methyl-5-piperidin-1-yl-1,4-benzothiazepin-2-yl)-N-(pyridin-4-ylmethyl)but-3-enamide

C26H30N4OS — CID 143447119

About (Z)-2-methyl-4-(3-methyl-5-piperidin-1-yl-1,4-benzothiazepin-2-yl)-N-(pyridin-4-ylmethyl)but-3-enamide

(Z)-2-methyl-4-(3-methyl-5-piperidin-1-yl-1,4-benzothiazepin-2-yl)-N-(pyridin-4-ylmethyl)but-3-enamide (PubChem CID 143447119) has the molecular formula C26H30N4OS and a molecular weight of 446.62 g/mol. Its IUPAC name is (Z)-2-methyl-4-(3-methyl-5-piperidin-1-yl-1,4-benzothiazepin-2-yl)-N-(pyridin-4-ylmethyl)but-3-enamide.

Molecular Properties

• Compound Name: (Z)-2-methyl-4-(3-methyl-5-piperidin-1-yl-1,4-benzothiazepin-2-yl)-N-(pyridin-4-ylmethyl)but-3-enamide
• PubChem CID: 143447119
• Molecular Formula: C26H30N4OS
• Molecular Weight: 446.62 g/mol
• Exact Mass: 446.21
• IUPAC Name: (Z)-2-methyl-4-(3-methyl-5-piperidin-1-yl-1,4-benzothiazepin-2-yl)-N-(pyridin-4-ylmethyl)but-3-enamide
• SMILES: CC1=C(/C=C\C(C)C(=O)NCc2ccncc2)Sc2ccccc2C(N2CCCCC2)=N1
• InChI: InChI=1S/C26H30N4OS/c1-19(26(31)28-18-21-12-14-27-15-13-21)10-11-23-20(2)29-25(30-16-6-3-7-17-30)22-8-4-5-9-24(22)32-23/h4-5,8-15,19H,3,6-7,16-18H2,1-2H3,(H,28,31)/b11-10-
• InChIKey: VHWLPECSMIMSMY-KHPPLWFESA-N
• XLogP: 5.16
• TPSA: 57.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.62
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (Z)-2-methyl-4-(3-methyl-5-piperidin-1-yl-1,4-benzothiazepin-2-yl)-N-(pyridin-4-ylmethyl)but-3-enamide?

The IUPAC name of (Z)-2-methyl-4-(3-methyl-5-piperidin-1-yl-1,4-benzothiazepin-2-yl)-N-(pyridin-4-ylmethyl)but-3-enamide (CID 143447119) is (Z)-2-methyl-4-(3-methyl-5-piperidin-1-yl-1,4-benzothiazepin-2-yl)-N-(pyridin-4-ylmethyl)but-3-enamide.

What is the SMILES notation for (Z)-2-methyl-4-(3-methyl-5-piperidin-1-yl-1,4-benzothiazepin-2-yl)-N-(pyridin-4-ylmethyl)but-3-enamide?

The canonical SMILES for (Z)-2-methyl-4-(3-methyl-5-piperidin-1-yl-1,4-benzothiazepin-2-yl)-N-(pyridin-4-ylmethyl)but-3-enamide is CC1=C(/C=C\C(C)C(=O)NCc2ccncc2)Sc2ccccc2C(N2CCCCC2)=N1.

What is the InChIKey of (Z)-2-methyl-4-(3-methyl-5-piperidin-1-yl-1,4-benzothiazepin-2-yl)-N-(pyridin-4-ylmethyl)but-3-enamide?

The InChIKey is VHWLPECSMIMSMY-KHPPLWFESA-N. The full InChI is InChI=1S/C26H30N4OS/c1-19(26(31)28-18-21-12-14-27-15-13-21)10-11-23-20(2)29-25(30-16-6-3-7-17-30)22-8-4-5-9-24(22)32-23/h4-5,8-15,19H,3,6-7,16-18H2,1-2H3,(H,28,31)/b11-10-.

What are the key properties of (Z)-2-methyl-4-(3-methyl-5-piperidin-1-yl-1,4-benzothiazepin-2-yl)-N-(pyridin-4-ylmethyl)but-3-enamide?

(Z)-2-methyl-4-(3-methyl-5-piperidin-1-yl-1,4-benzothiazepin-2-yl)-N-(pyridin-4-ylmethyl)but-3-enamide has a molecular weight of 446.62 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-methyl-4-(3-methyl-5-piperidin-1-yl-1,4-benzothiazepin-2-yl)-N-(pyridin-4-ylmethyl)but-3-enamide is sourced from PubChem (CID 143447119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).