(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

IUPAC(Z)-2-methyl-4-(3-methyl-5-piperidin-1-yl-1,4-benzothiazepin-2-yl)-N-(pyridin-4-ylmethyl)but-3-enamide
SMILESCC1=C(/C=C\C(C)C(=O)NCc2ccncc2)Sc2ccccc2C(N2CCCCC2)=N1
InChIInChI=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-
InChIKeyVHWLPECSMIMSMY-KHPPLWFESA-N
MW446.62 g/mol
LogP5.16
Rot. Bonds5

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 CID143447119
Molecular FormulaC26H30N4OS
Molecular Weight446.62 g/mol
Exact Mass446.21
IUPAC Name(Z)-2-methyl-4-(3-methyl-5-piperidin-1-yl-1,4-benzothiazepin-2-yl)-N-(pyridin-4-ylmethyl)but-3-enamide
SMILESCC1=C(/C=C\C(C)C(=O)NCc2ccncc2)Sc2ccccc2C(N2CCCCC2)=N1
InChIInChI=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-
InChIKeyVHWLPECSMIMSMY-KHPPLWFESA-N
XLogP5.16
TPSA57.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.62
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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).