2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)acetamide

C21H24N4OS — CID 75417491

IUPAC2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)acetamide
SMILESCc1nc(SCC(=O)Nc2ccc3c(c2)CCCN3C)c(C#N)c(C)c1C
InChIInChI=1S/C21H24N4OS/c1-13-14(2)18(11-22)21(23-15(13)3)27-12-20(26)24-17-7-8-19-16(10-17)6-5-9-25(19)4/h7-8,10H,5-6,9,12H2,1-4H3,(H,24,26)
InChIKeyOHXPILBKDPYVLV-UHFFFAOYSA-N
MW380.52 g/mol
LogP3.99
Rot. Bonds4

About 2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)acetamide

2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)acetamide (PubChem CID 75417491) has the molecular formula C21H24N4OS and a molecular weight of 380.52 g/mol. Its IUPAC name is 2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)acetamide.

Molecular Properties

Compound Name2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)acetamide
PubChem CID75417491
Molecular FormulaC21H24N4OS
Molecular Weight380.52 g/mol
Exact Mass380.17
IUPAC Name2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)acetamide
SMILESCc1nc(SCC(=O)Nc2ccc3c(c2)CCCN3C)c(C#N)c(C)c1C
InChIInChI=1S/C21H24N4OS/c1-13-14(2)18(11-22)21(23-15(13)3)27-12-20(26)24-17-7-8-19-16(10-17)6-5-9-25(19)4/h7-8,10H,5-6,9,12H2,1-4H3,(H,24,26)
InChIKeyOHXPILBKDPYVLV-UHFFFAOYSA-N
XLogP3.99
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-phenylacetamide
CID 707628
2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-[4-(morpholin-4-ylmethyl)phenyl]acetamide
CID 17445606
2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide
CID 7491646
3-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]propanamide
CID 22829883
2-[[3-cyano-4,6-dimethyl-5-[(4-methylphenyl)diazenyl]-2-pyridinyl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 170908775
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-(3,4-dichlorophenyl)acetamide
CID 33227575
4-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoic acid
CID 2393766
N-[2-(cyanomethylsulfanyl)phenyl]-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetamide
CID 7491574
2-[[2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-N-phenylbenzamide
CID 24597687
N-carbamoyl-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetamide
CID 7491474
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide
CID 38467006
2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 40757214

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)acetamide?
The IUPAC name of 2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)acetamide (CID 75417491) is 2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)acetamide.
What is the SMILES notation for 2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)acetamide?
The canonical SMILES for 2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)acetamide is Cc1nc(SCC(=O)Nc2ccc3c(c2)CCCN3C)c(C#N)c(C)c1C.
What is the InChIKey of 2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)acetamide?
The InChIKey is OHXPILBKDPYVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4OS/c1-13-14(2)18(11-22)21(23-15(13)3)27-12-20(26)24-17-7-8-19-16(10-17)6-5-9-25(19)4/h7-8,10H,5-6,9,12H2,1-4H3,(H,24,26).
What are the key properties of 2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)acetamide?
2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)acetamide has a molecular weight of 380.52 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)acetamide is sourced from PubChem (CID 75417491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).