1-benzhydryl-4-[(E)-3-phenylprop-2-enyl]piperazine;4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide

C41H41N5O4S — CID 68842792

IUPAC1-benzhydryl-4-[(E)-3-phenylprop-2-enyl]piperazine;4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide
SMILESC(=C/c1ccccc1)\CN1CCN(C(c2ccccc2)c2ccccc2)CC1.CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O
InChIInChI=1S/C26H28N2.C15H13N3O4S/c1-4-11-23(12-5-1)13-10-18-27-19-21-28(22-20-27)26(24-14-6-2-7-15-24)25-16-8-3-9-17-25;1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h1-17,26H,18-22H2;2-9,19H,1H3,(H,16,17,20)/b13-10+;
InChIKeyNEAQBNVZWVZFRJ-RSGUCCNWSA-N
MW699.88 g/mol
LogP6.69
Rot. Bonds8

About 1-benzhydryl-4-[(E)-3-phenylprop-2-enyl]piperazine;4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide

1-benzhydryl-4-[(E)-3-phenylprop-2-enyl]piperazine;4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide (PubChem CID 68842792) has the molecular formula C41H41N5O4S and a molecular weight of 699.88 g/mol. Its IUPAC name is 1-benzhydryl-4-[(E)-3-phenylprop-2-enyl]piperazine;4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide.

Molecular Properties

Compound Name1-benzhydryl-4-[(E)-3-phenylprop-2-enyl]piperazine;4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide
PubChem CID68842792
Molecular FormulaC41H41N5O4S
Molecular Weight699.88 g/mol
Exact Mass699.29
IUPAC Name1-benzhydryl-4-[(E)-3-phenylprop-2-enyl]piperazine;4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide
SMILESC(=C/c1ccccc1)\CN1CCN(C(c2ccccc2)c2ccccc2)CC1.CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O
InChIInChI=1S/C26H28N2.C15H13N3O4S/c1-4-11-23(12-5-1)13-10-18-27-19-21-28(22-20-27)26(24-14-6-2-7-15-24)25-16-8-3-9-17-25;1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h1-17,26H,18-22H2;2-9,19H,1H3,(H,16,17,20)/b13-10+;
InChIKeyNEAQBNVZWVZFRJ-RSGUCCNWSA-N
XLogP6.69
TPSA106.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.88
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

1-benzhydryl-4-[(E)-3-phenylprop-2-enyl]piperazine;dihydrochloride
CID 6444556
(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol;4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide
CID 54725726
[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl] methanesulfonate
CID 12802650
acetic acid;ethane;ethyl 4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate;4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide;4-hydroxy-2-methyl-N-[4-(methylcarbamoyl)-2-pyridinyl]-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide;4-hydroxy-2-methyl-N-[5-(methylcarbamoyl)-2-pyridinyl]-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide;4-hydroxy-2-methyl-N-[6-(methylcarbamoyl)-2-pyridinyl]-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide;methanamine
CID 159493432
2-[(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carbonyl)amino]-1,3-thiazole-5-carboxylic acid
CID 131708840
N-[2,6-di(propan-2-yl)phenyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetamide
CID 8545309
4-hydroxy-1,1-dioxo-N-pyridin-2-yl-2H-1λ6,2-benzothiazine-3-carboxamide
CID 54719424
(2R)-N-(2-methyl-6-propan-2-ylphenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propanamide
CID 8621429
[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl] butane-1-sulfonate
CID 20555840
1-[(S)-phenyl-(1-propan-2-yltetrazol-5-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;1-[(R)-phenyl-(1-propan-2-yltetrazol-5-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 160503508
N-(furan-2-yl)-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
CID 154119807
3-[(1-tert-butyltetrazol-5-yl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]phenol
CID 154929883

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-4-[(E)-3-phenylprop-2-enyl]piperazine;4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide?
The IUPAC name of 1-benzhydryl-4-[(E)-3-phenylprop-2-enyl]piperazine;4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide (CID 68842792) is 1-benzhydryl-4-[(E)-3-phenylprop-2-enyl]piperazine;4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide.
What is the SMILES notation for 1-benzhydryl-4-[(E)-3-phenylprop-2-enyl]piperazine;4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide?
The canonical SMILES for 1-benzhydryl-4-[(E)-3-phenylprop-2-enyl]piperazine;4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide is C(=C/c1ccccc1)\CN1CCN(C(c2ccccc2)c2ccccc2)CC1.CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O.
What is the InChIKey of 1-benzhydryl-4-[(E)-3-phenylprop-2-enyl]piperazine;4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide?
The InChIKey is NEAQBNVZWVZFRJ-RSGUCCNWSA-N. The full InChI is InChI=1S/C26H28N2.C15H13N3O4S/c1-4-11-23(12-5-1)13-10-18-27-19-21-28(22-20-27)26(24-14-6-2-7-15-24)25-16-8-3-9-17-25;1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h1-17,26H,18-22H2;2-9,19H,1H3,(H,16,17,20)/b13-10+;.
What are the key properties of 1-benzhydryl-4-[(E)-3-phenylprop-2-enyl]piperazine;4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide?
1-benzhydryl-4-[(E)-3-phenylprop-2-enyl]piperazine;4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide has a molecular weight of 699.88 g/mol, XLogP of 6.69, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-4-[(E)-3-phenylprop-2-enyl]piperazine;4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide is sourced from PubChem (CID 68842792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).