N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide

C19H15ClF3N3O3S — CID 41481501

IUPACN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
SMILESCc1cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc2cc3c(cc2Cl)OCCCO3)n1
InChIInChI=1S/C19H15ClF3N3O3S/c1-10-5-12(19(21,22)23)11(8-24)18(25-10)30-9-17(27)26-14-7-16-15(6-13(14)20)28-3-2-4-29-16/h5-7H,2-4,9H2,1H3,(H,26,27)
InChIKeyBDQBOMBTHNIRTM-UHFFFAOYSA-N
MW457.86 g/mol
LogP4.83
Rot. Bonds4

About N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide

N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide (PubChem CID 41481501) has the molecular formula C19H15ClF3N3O3S and a molecular weight of 457.86 g/mol. Its IUPAC name is N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
PubChem CID41481501
Molecular FormulaC19H15ClF3N3O3S
Molecular Weight457.86 g/mol
Exact Mass457.05
IUPAC NameN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
SMILESCc1cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc2cc3c(cc2Cl)OCCCO3)n1
InChIInChI=1S/C19H15ClF3N3O3S/c1-10-5-12(19(21,22)23)11(8-24)18(25-10)30-9-17(27)26-14-7-16-15(6-13(14)20)28-3-2-4-29-16/h5-7H,2-4,9H2,1H3,(H,26,27)
InChIKeyBDQBOMBTHNIRTM-UHFFFAOYSA-N
XLogP4.83
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.86
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide with MolForge

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Related Compounds

N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 5209208
2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 41481386
2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 46812431
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetamide
CID 29407449
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 2380584
2-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]sulfanyl-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 55843810
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetamide
CID 1288114
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2,6-dichlorophenyl)sulfanylacetamide
CID 41163844
2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[(2-methylcyclohexyl)carbamoyl]acetamide
CID 46812435
2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 31713386
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 42332108
2-(2-bromoprop-2-enylsulfanyl)-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 52727902

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
The IUPAC name of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide (CID 41481501) is N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide.
What is the SMILES notation for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
The canonical SMILES for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide is Cc1cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc2cc3c(cc2Cl)OCCCO3)n1.
What is the InChIKey of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
The InChIKey is BDQBOMBTHNIRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3N3O3S/c1-10-5-12(19(21,22)23)11(8-24)18(25-10)30-9-17(27)26-14-7-16-15(6-13(14)20)28-3-2-4-29-16/h5-7H,2-4,9H2,1H3,(H,26,27).
What are the key properties of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide has a molecular weight of 457.86 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide is sourced from PubChem (CID 41481501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).