2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide

C21H21F2N3O2S — CID 78831051

IUPAC2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide
SMILESCN(Cc1ccc(OC(F)F)cc1)C(=O)CSc1nc2c(cc1C#N)CCCC2
InChIInChI=1S/C21H21F2N3O2S/c1-26(12-14-6-8-17(9-7-14)28-21(22)23)19(27)13-29-20-16(11-24)10-15-4-2-3-5-18(15)25-20/h6-10,21H,2-5,12-13H2,1H3
InChIKeyBCVHRDZJPGRVJP-UHFFFAOYSA-N
MW417.48 g/mol
LogP4.18
Rot. Bonds7

About 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide

2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide (PubChem CID 78831051) has the molecular formula C21H21F2N3O2S and a molecular weight of 417.48 g/mol. Its IUPAC name is 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide
PubChem CID78831051
Molecular FormulaC21H21F2N3O2S
Molecular Weight417.48 g/mol
Exact Mass417.13
IUPAC Name2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide
SMILESCN(Cc1ccc(OC(F)F)cc1)C(=O)CSc1nc2c(cc1C#N)CCCC2
InChIInChI=1S/C21H21F2N3O2S/c1-26(12-14-6-8-17(9-7-14)28-21(22)23)19(27)13-29-20-16(11-24)10-15-4-2-3-5-18(15)25-20/h6-10,21H,2-5,12-13H2,1H3
InChIKeyBCVHRDZJPGRVJP-UHFFFAOYSA-N
XLogP4.18
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide with MolForge

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Related Compounds

2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N,N-diethylacetamide
CID 2885699
N-benzyl-2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-cyclopropylacetamide
CID 78902687
2-(2-oxopropylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 2885672
2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetic acid
CID 845582
ethyl 2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetate
CID 605145
2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 23916917
2-phenacylsulfanyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
CID 571182
2-[2-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 78831266
N-[[4-(difluoromethoxy)phenyl]methyl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 51318098
2-[2-(azocan-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 78831177
methyl 3-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoate
CID 54940521
3-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 21233660

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide?
The IUPAC name of 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide (CID 78831051) is 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide.
What is the SMILES notation for 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide?
The canonical SMILES for 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide is CN(Cc1ccc(OC(F)F)cc1)C(=O)CSc1nc2c(cc1C#N)CCCC2.
What is the InChIKey of 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide?
The InChIKey is BCVHRDZJPGRVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O2S/c1-26(12-14-6-8-17(9-7-14)28-21(22)23)19(27)13-29-20-16(11-24)10-15-4-2-3-5-18(15)25-20/h6-10,21H,2-5,12-13H2,1H3.
What are the key properties of 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide?
2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide has a molecular weight of 417.48 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide is sourced from PubChem (CID 78831051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).