(2R)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopentanenitrile

C18H18N2O3S — CID 96541175

IUPAC(2R)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopentanenitrile
SMILESCc1csc([C@H](C#N)C(=O)CCc2ccc3c(c2)OCCCO3)n1
InChIInChI=1S/C18H18N2O3S/c1-12-11-24-18(20-12)14(10-19)15(21)5-3-13-4-6-16-17(9-13)23-8-2-7-22-16/h4,6,9,11,14H,2-3,5,7-8H2,1H3/t14-/m1/s1
InChIKeyPJOALGPZUHHXFB-CQSZACIVSA-N
MW342.42 g/mol
LogP3.42
Rot. Bonds5

About (2R)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopentanenitrile

(2R)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopentanenitrile (PubChem CID 96541175) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is (2R)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopentanenitrile.

Molecular Properties

Compound Name(2R)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopentanenitrile
PubChem CID96541175
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name(2R)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopentanenitrile
SMILESCc1csc([C@H](C#N)C(=O)CCc2ccc3c(c2)OCCCO3)n1
InChIInChI=1S/C18H18N2O3S/c1-12-11-24-18(20-12)14(10-19)15(21)5-3-13-4-6-16-17(9-13)23-8-2-7-22-16/h4,6,9,11,14H,2-3,5,7-8H2,1H3/t14-/m1/s1
InChIKeyPJOALGPZUHHXFB-CQSZACIVSA-N
XLogP3.42
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-ethoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopentanenitrile
CID 47569743
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 8654752
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(4-methyl-1,3-thiazol-2-yl)methanol
CID 104769409
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(2,3-dihydro-1H-inden-5-yl)acetate
CID 9060544
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentan-3-one
CID 64520541
(2S)-3-[3-(1,3-dioxolan-2-yl)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 97252320
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 8941142
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(6-methyl-2-pyridinyl)propanamide
CID 17455509
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-1,3-thiazole-4-carboxamide
CID 131919805
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propan-2-ylpropanamide
CID 18121372
3-methylbutyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate
CID 86947567
N-benzyl-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 71911030

Frequently Asked Questions

What is the IUPAC name of (2R)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopentanenitrile?
The IUPAC name of (2R)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopentanenitrile (CID 96541175) is (2R)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopentanenitrile.
What is the SMILES notation for (2R)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopentanenitrile?
The canonical SMILES for (2R)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopentanenitrile is Cc1csc([C@H](C#N)C(=O)CCc2ccc3c(c2)OCCCO3)n1.
What is the InChIKey of (2R)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopentanenitrile?
The InChIKey is PJOALGPZUHHXFB-CQSZACIVSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-12-11-24-18(20-12)14(10-19)15(21)5-3-13-4-6-16-17(9-13)23-8-2-7-22-16/h4,6,9,11,14H,2-3,5,7-8H2,1H3/t14-/m1/s1.
What are the key properties of (2R)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopentanenitrile?
(2R)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopentanenitrile has a molecular weight of 342.42 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopentanenitrile is sourced from PubChem (CID 96541175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).