4-[2-[2-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-3-pyridinyl]-1-pyridin-3-ylethyl]benzonitrile

C27H22N4O2S — CID 66829582

IUPAC4-[2-[2-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-3-pyridinyl]-1-pyridin-3-ylethyl]benzonitrile
SMILESN#Cc1ccc(C(Cc2cccnc2N2CCS(=O)(=O)c3ccccc32)c2cccnc2)cc1
InChIInChI=1S/C27H22N4O2S/c28-18-20-9-11-21(12-10-20)24(23-6-3-13-29-19-23)17-22-5-4-14-30-27(22)31-15-16-34(32,33)26-8-2-1-7-25(26)31/h1-14,19,24H,15-17H2
InChIKeyUCTLWVCEKVVRIA-UHFFFAOYSA-N
MW466.57 g/mol
LogP4.65
Rot. Bonds5

About 4-[2-[2-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-3-pyridinyl]-1-pyridin-3-ylethyl]benzonitrile

4-[2-[2-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-3-pyridinyl]-1-pyridin-3-ylethyl]benzonitrile (PubChem CID 66829582) has the molecular formula C27H22N4O2S and a molecular weight of 466.57 g/mol. Its IUPAC name is 4-[2-[2-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-3-pyridinyl]-1-pyridin-3-ylethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[2-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-3-pyridinyl]-1-pyridin-3-ylethyl]benzonitrile
PubChem CID66829582
Molecular FormulaC27H22N4O2S
Molecular Weight466.57 g/mol
Exact Mass466.15
IUPAC Name4-[2-[2-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-3-pyridinyl]-1-pyridin-3-ylethyl]benzonitrile
SMILESN#Cc1ccc(C(Cc2cccnc2N2CCS(=O)(=O)c3ccccc32)c2cccnc2)cc1
InChIInChI=1S/C27H22N4O2S/c28-18-20-9-11-21(12-10-20)24(23-6-3-13-29-19-23)17-22-5-4-14-30-27(22)31-15-16-34(32,33)26-8-2-1-7-25(26)31/h1-14,19,24H,15-17H2
InChIKeyUCTLWVCEKVVRIA-UHFFFAOYSA-N
XLogP4.65
TPSA86.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[2-[2-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-3-pyridinyl]-1-pyridin-3-ylethyl]benzonitrile with MolForge

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Launch Full Analysis

Related Compounds

6-(1''-(4-(Methylsulfonyl)phenyl)-4,4''-bipiperidin-1-yl)nicotinonitrile
CID 54581961
Ammonium, (2-(10H-pyrido(3,2-b)(1,4)benzothiazin-10-yl)propyl)trimethyl-, p-toluenesulfonate
CID 48061
Ammonium, (3-(10H-pyrido(3,2-b)(1,4)benzothiazin-10-yl)propyl)trimethyl-, p-toluenesulfonate
CID 48062
3-((1,1-dioxido-4-(p-tolyl)-3,4-dihydro-2H-pyrido[2,3-e][1,2,4]thiadiazin-2-yl)methyl)benzonitrile
CID 49667529
4-[5-[2-Amino-5-(4-methylsulfonylphenyl)-3-pyridyl]-2-pyridyl]benzonitrile
CID 71594253
3-[2-(2-fluoro-3-pyridinyl)-2-pyridin-3-ylethyl]-N-(2-methylsulfonylphenyl)pyridin-2-amine
CID 57867784
4-[3-[2-(2-Fluoro-3-pyridinyl)-2-pyridin-3-ylethyl]-2-pyridinyl]-2,3-dihydro-1,4-benzothiazine
CID 66830497
4-[3-[2-(2-Fluoro-3-pyridinyl)-2-pyridin-3-ylethyl]-2-pyridinyl]-2,3-dihydro-1lambda6,4-benzothiazine 1,1-dioxide
CID 67265187
6-(4-Fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(pyridin-4-ylmethylamino)pyridine-3-carbonitrile
CID 70274855
6-[[4-[5-[(2,4-Difluorophenyl)sulfonylmethyl]-6-methyl-3-pyridinyl]-2-pyridinyl]amino]-2-methylpyridine-3-carbonitrile
CID 158549411
6-[[4-[5-[(2,4-Difluorophenyl)sulfonylmethyl]-6-methyl-3-pyridinyl]-2-pyridinyl]amino]pyridine-3-carbonitrile
CID 159220671
5-[(6-fluoro-2-pyridinyl)methylsulfonyl]-N,3-dimethyl-N-[1-[(1R)-1-phenylethyl]piperidin-4-yl]pyridin-2-amine
CID 159562252

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-3-pyridinyl]-1-pyridin-3-ylethyl]benzonitrile?
The IUPAC name of 4-[2-[2-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-3-pyridinyl]-1-pyridin-3-ylethyl]benzonitrile (CID 66829582) is 4-[2-[2-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-3-pyridinyl]-1-pyridin-3-ylethyl]benzonitrile.
What is the SMILES notation for 4-[2-[2-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-3-pyridinyl]-1-pyridin-3-ylethyl]benzonitrile?
The canonical SMILES for 4-[2-[2-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-3-pyridinyl]-1-pyridin-3-ylethyl]benzonitrile is N#Cc1ccc(C(Cc2cccnc2N2CCS(=O)(=O)c3ccccc32)c2cccnc2)cc1.
What is the InChIKey of 4-[2-[2-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-3-pyridinyl]-1-pyridin-3-ylethyl]benzonitrile?
The InChIKey is UCTLWVCEKVVRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O2S/c28-18-20-9-11-21(12-10-20)24(23-6-3-13-29-19-23)17-22-5-4-14-30-27(22)31-15-16-34(32,33)26-8-2-1-7-25(26)31/h1-14,19,24H,15-17H2.
What are the key properties of 4-[2-[2-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-3-pyridinyl]-1-pyridin-3-ylethyl]benzonitrile?
4-[2-[2-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-3-pyridinyl]-1-pyridin-3-ylethyl]benzonitrile has a molecular weight of 466.57 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-3-pyridinyl]-1-pyridin-3-ylethyl]benzonitrile is sourced from PubChem (CID 66829582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).