N-(3-benzyl-1,3-thiazol-2-ylidene)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

C20H18N2O3S — CID 18285459

IUPACN-(3-benzyl-1,3-thiazol-2-ylidene)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESO=C(/N=c1\sccn1Cc1ccccc1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C20H18N2O3S/c23-19(16-7-8-17-18(13-16)25-11-4-10-24-17)21-20-22(9-12-26-20)14-15-5-2-1-3-6-15/h1-3,5-9,12-13H,4,10-11,14H2/b21-20-
InChIKeyHNRRDLVMGWAACP-MRCUWXFGSA-N
MW366.44 g/mol
LogP3.50
Rot. Bonds3

About N-(3-benzyl-1,3-thiazol-2-ylidene)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

N-(3-benzyl-1,3-thiazol-2-ylidene)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (PubChem CID 18285459) has the molecular formula C20H18N2O3S and a molecular weight of 366.44 g/mol. Its IUPAC name is N-(3-benzyl-1,3-thiazol-2-ylidene)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.

Molecular Properties

Compound NameN-(3-benzyl-1,3-thiazol-2-ylidene)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
PubChem CID18285459
Molecular FormulaC20H18N2O3S
Molecular Weight366.44 g/mol
Exact Mass366.10
IUPAC NameN-(3-benzyl-1,3-thiazol-2-ylidene)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESO=C(/N=c1\sccn1Cc1ccccc1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C20H18N2O3S/c23-19(16-7-8-17-18(13-16)25-11-4-10-24-17)21-20-22(9-12-26-20)14-15-5-2-1-3-6-15/h1-3,5-9,12-13H,4,10-11,14H2/b21-20-
InChIKeyHNRRDLVMGWAACP-MRCUWXFGSA-N
XLogP3.50
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-benzyl-1,3-thiazol-2-ylidene)-3-methyl-1,2-oxazole-5-carboxamide
CID 38272852
N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-3-[[(R)-methylsulfinyl]methyl]benzamide
CID 38162185
N-(3-benzyl-1,3-thiazol-2-ylidene)-2-phenyl-1,3-thiazole-4-carboxamide
CID 18293281
2-(2-amino-2-oxoethoxy)-N-(3-benzyl-1,3-thiazol-2-ylidene)benzamide
CID 24524444
N-(3-benzyl-1,3-thiazol-2-ylidene)-3-methyl-4-oxophthalazine-1-carboxamide
CID 9194190
1-(3-benzyl-1,3-thiazol-2-ylidene)-3-propan-2-ylthiourea
CID 9098389
6-chloro-N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-ylidene]pyridine-3-carboxamide
CID 24905713
1-benzyl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]imidazolidine-2,4,5-trione
CID 2540215
N-(3-benzyl-1,3-thiazol-2-ylidene)-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide
CID 18269929
(2S)-N-(3-benzyl-1,3-thiazol-2-ylidene)-1-methylsulfonylpyrrolidine-2-carboxamide
CID 32621992
N-(3-benzyl-1,3-thiazol-2-ylidene)-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 24607678
N-(1-benzylpiperidin-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 2814953

Frequently Asked Questions

What is the IUPAC name of N-(3-benzyl-1,3-thiazol-2-ylidene)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The IUPAC name of N-(3-benzyl-1,3-thiazol-2-ylidene)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (CID 18285459) is N-(3-benzyl-1,3-thiazol-2-ylidene)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.
What is the SMILES notation for N-(3-benzyl-1,3-thiazol-2-ylidene)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The canonical SMILES for N-(3-benzyl-1,3-thiazol-2-ylidene)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is O=C(/N=c1\sccn1Cc1ccccc1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-(3-benzyl-1,3-thiazol-2-ylidene)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The InChIKey is HNRRDLVMGWAACP-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H18N2O3S/c23-19(16-7-8-17-18(13-16)25-11-4-10-24-17)21-20-22(9-12-26-20)14-15-5-2-1-3-6-15/h1-3,5-9,12-13H,4,10-11,14H2/b21-20-.
What are the key properties of N-(3-benzyl-1,3-thiazol-2-ylidene)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
N-(3-benzyl-1,3-thiazol-2-ylidene)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide has a molecular weight of 366.44 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-benzyl-1,3-thiazol-2-ylidene)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is sourced from PubChem (CID 18285459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).