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

C20H18ClN3OS — CID 143446870

IUPAC(Z)-4-(5-chloro-3-methyl-1,4-benzothiazepin-2-yl)-N-(pyridin-4-ylmethyl)but-3-enamide
SMILESCC1=C(/C=C\CC(=O)NCc2ccncc2)Sc2ccccc2C(Cl)=N1
InChIInChI=1S/C20H18ClN3OS/c1-14-17(26-18-6-3-2-5-16(18)20(21)24-14)7-4-8-19(25)23-13-15-9-11-22-12-10-15/h2-7,9-12H,8,13H2,1H3,(H,23,25)/b7-4-
InChIKeyLPROEJSLNGNRGI-DAXSKMNVSA-N
MW383.90 g/mol
LogP4.67
Rot. Bonds5

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

(Z)-4-(5-chloro-3-methyl-1,4-benzothiazepin-2-yl)-N-(pyridin-4-ylmethyl)but-3-enamide (PubChem CID 143446870) has the molecular formula C20H18ClN3OS and a molecular weight of 383.90 g/mol. Its IUPAC name is (Z)-4-(5-chloro-3-methyl-1,4-benzothiazepin-2-yl)-N-(pyridin-4-ylmethyl)but-3-enamide.

Molecular Properties

Compound Name(Z)-4-(5-chloro-3-methyl-1,4-benzothiazepin-2-yl)-N-(pyridin-4-ylmethyl)but-3-enamide
PubChem CID143446870
Molecular FormulaC20H18ClN3OS
Molecular Weight383.90 g/mol
Exact Mass383.09
IUPAC Name(Z)-4-(5-chloro-3-methyl-1,4-benzothiazepin-2-yl)-N-(pyridin-4-ylmethyl)but-3-enamide
SMILESCC1=C(/C=C\CC(=O)NCc2ccncc2)Sc2ccccc2C(Cl)=N1
InChIInChI=1S/C20H18ClN3OS/c1-14-17(26-18-6-3-2-5-16(18)20(21)24-14)7-4-8-19(25)23-13-15-9-11-22-12-10-15/h2-7,9-12H,8,13H2,1H3,(H,23,25)/b7-4-
InChIKeyLPROEJSLNGNRGI-DAXSKMNVSA-N
XLogP4.67
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.90
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (Z)-4-(5-chloro-3-methyl-1,4-benzothiazepin-2-yl)-N-(pyridin-4-ylmethyl)but-3-enamide with MolForge

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Related Compounds

(Z)-2-methyl-4-(3-methyl-5-piperidin-1-yl-1,4-benzothiazepin-2-yl)-N-(pyridin-4-ylmethyl)but-3-enamide
CID 143447119
4-(2,3-dimethyl-1,4-benzothiazepin-5-yl)benzonitrile;N-(pyridin-4-ylmethyl)but-3-enamide
CID 143446506
N'-(3-chloro-2-methylphenyl)-N-(pyridin-4-ylmethyl)propanediamide
CID 108947833
N'-(pyridin-2-ylmethyl)-N-(pyridin-4-ylmethyl)propanediamide
CID 108947438
N'-(2-fluorophenyl)-N-(pyridin-4-ylmethyl)propanediamide
CID 108947828
4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-4-ylmethyl)butanamide
CID 5104238
2-iodo-N-(pyridin-4-ylmethyl)acetamide
CID 138478172
N'-(4-acetamidophenyl)-N-(pyridin-4-ylmethyl)propanediamide
CID 108947860
N'-propan-2-yl-N-(pyridin-4-ylmethyl)propanediamide
CID 108940811
6-(4-bromophenyl)-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872329
(E)-N-benzyloct-3-enamide
CID 14875642
3-(2-methylphenyl)-3-phenyl-N-(pyridin-4-ylmethyl)propanamide
CID 45207071

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(5-chloro-3-methyl-1,4-benzothiazepin-2-yl)-N-(pyridin-4-ylmethyl)but-3-enamide?
The IUPAC name of (Z)-4-(5-chloro-3-methyl-1,4-benzothiazepin-2-yl)-N-(pyridin-4-ylmethyl)but-3-enamide (CID 143446870) is (Z)-4-(5-chloro-3-methyl-1,4-benzothiazepin-2-yl)-N-(pyridin-4-ylmethyl)but-3-enamide.
What is the SMILES notation for (Z)-4-(5-chloro-3-methyl-1,4-benzothiazepin-2-yl)-N-(pyridin-4-ylmethyl)but-3-enamide?
The canonical SMILES for (Z)-4-(5-chloro-3-methyl-1,4-benzothiazepin-2-yl)-N-(pyridin-4-ylmethyl)but-3-enamide is CC1=C(/C=C\CC(=O)NCc2ccncc2)Sc2ccccc2C(Cl)=N1.
What is the InChIKey of (Z)-4-(5-chloro-3-methyl-1,4-benzothiazepin-2-yl)-N-(pyridin-4-ylmethyl)but-3-enamide?
The InChIKey is LPROEJSLNGNRGI-DAXSKMNVSA-N. The full InChI is InChI=1S/C20H18ClN3OS/c1-14-17(26-18-6-3-2-5-16(18)20(21)24-14)7-4-8-19(25)23-13-15-9-11-22-12-10-15/h2-7,9-12H,8,13H2,1H3,(H,23,25)/b7-4-.
What are the key properties of (Z)-4-(5-chloro-3-methyl-1,4-benzothiazepin-2-yl)-N-(pyridin-4-ylmethyl)but-3-enamide?
(Z)-4-(5-chloro-3-methyl-1,4-benzothiazepin-2-yl)-N-(pyridin-4-ylmethyl)but-3-enamide has a molecular weight of 383.90 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(5-chloro-3-methyl-1,4-benzothiazepin-2-yl)-N-(pyridin-4-ylmethyl)but-3-enamide is sourced from PubChem (CID 143446870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).