(Z)-N'-benzyl-2-methyl-4-(3-methyl-5-piperidin-1-yl-1,4-benzothiazepin-2-yl)but-3-enehydrazide

C27H32N4OS — CID 143447011

IUPAC(Z)-N'-benzyl-2-methyl-4-(3-methyl-5-piperidin-1-yl-1,4-benzothiazepin-2-yl)but-3-enehydrazide
SMILESCC1=C(/C=C\C(C)C(=O)NNCc2ccccc2)Sc2ccccc2C(N2CCCCC2)=N1
InChIInChI=1S/C27H32N4OS/c1-20(27(32)30-28-19-22-11-5-3-6-12-22)15-16-24-21(2)29-26(31-17-9-4-10-18-31)23-13-7-8-14-25(23)33-24/h3,5-8,11-16,20,28H,4,9-10,17-19H2,1-2H3,(H,30,32)/b16-15-
InChIKeyUTGJEHXCUPARBJ-NXVVXOECSA-N
MW460.65 g/mol
LogP5.27
Rot. Bonds6

About (Z)-N'-benzyl-2-methyl-4-(3-methyl-5-piperidin-1-yl-1,4-benzothiazepin-2-yl)but-3-enehydrazide

(Z)-N'-benzyl-2-methyl-4-(3-methyl-5-piperidin-1-yl-1,4-benzothiazepin-2-yl)but-3-enehydrazide (PubChem CID 143447011) has the molecular formula C27H32N4OS and a molecular weight of 460.65 g/mol. Its IUPAC name is (Z)-N'-benzyl-2-methyl-4-(3-methyl-5-piperidin-1-yl-1,4-benzothiazepin-2-yl)but-3-enehydrazide.

Molecular Properties

Compound Name(Z)-N'-benzyl-2-methyl-4-(3-methyl-5-piperidin-1-yl-1,4-benzothiazepin-2-yl)but-3-enehydrazide
PubChem CID143447011
Molecular FormulaC27H32N4OS
Molecular Weight460.65 g/mol
Exact Mass460.23
IUPAC Name(Z)-N'-benzyl-2-methyl-4-(3-methyl-5-piperidin-1-yl-1,4-benzothiazepin-2-yl)but-3-enehydrazide
SMILESCC1=C(/C=C\C(C)C(=O)NNCc2ccccc2)Sc2ccccc2C(N2CCCCC2)=N1
InChIInChI=1S/C27H32N4OS/c1-20(27(32)30-28-19-22-11-5-3-6-12-22)15-16-24-21(2)29-26(31-17-9-4-10-18-31)23-13-7-8-14-25(23)33-24/h3,5-8,11-16,20,28H,4,9-10,17-19H2,1-2H3,(H,30,32)/b16-15-
InChIKeyUTGJEHXCUPARBJ-NXVVXOECSA-N
XLogP5.27
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.65
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-N'-benzyl-2-methyl-4-(3-methyl-5-piperidin-1-yl-1,4-benzothiazepin-2-yl)but-3-enehydrazide?
The IUPAC name of (Z)-N'-benzyl-2-methyl-4-(3-methyl-5-piperidin-1-yl-1,4-benzothiazepin-2-yl)but-3-enehydrazide (CID 143447011) is (Z)-N'-benzyl-2-methyl-4-(3-methyl-5-piperidin-1-yl-1,4-benzothiazepin-2-yl)but-3-enehydrazide.
What is the SMILES notation for (Z)-N'-benzyl-2-methyl-4-(3-methyl-5-piperidin-1-yl-1,4-benzothiazepin-2-yl)but-3-enehydrazide?
The canonical SMILES for (Z)-N'-benzyl-2-methyl-4-(3-methyl-5-piperidin-1-yl-1,4-benzothiazepin-2-yl)but-3-enehydrazide is CC1=C(/C=C\C(C)C(=O)NNCc2ccccc2)Sc2ccccc2C(N2CCCCC2)=N1.
What is the InChIKey of (Z)-N'-benzyl-2-methyl-4-(3-methyl-5-piperidin-1-yl-1,4-benzothiazepin-2-yl)but-3-enehydrazide?
The InChIKey is UTGJEHXCUPARBJ-NXVVXOECSA-N. The full InChI is InChI=1S/C27H32N4OS/c1-20(27(32)30-28-19-22-11-5-3-6-12-22)15-16-24-21(2)29-26(31-17-9-4-10-18-31)23-13-7-8-14-25(23)33-24/h3,5-8,11-16,20,28H,4,9-10,17-19H2,1-2H3,(H,30,32)/b16-15-.
What are the key properties of (Z)-N'-benzyl-2-methyl-4-(3-methyl-5-piperidin-1-yl-1,4-benzothiazepin-2-yl)but-3-enehydrazide?
(Z)-N'-benzyl-2-methyl-4-(3-methyl-5-piperidin-1-yl-1,4-benzothiazepin-2-yl)but-3-enehydrazide has a molecular weight of 460.65 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N'-benzyl-2-methyl-4-(3-methyl-5-piperidin-1-yl-1,4-benzothiazepin-2-yl)but-3-enehydrazide is sourced from PubChem (CID 143447011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).