N-[2-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3-oxo-1-sulfanylidene-4,5-dihydro-3aH-imidazo[1,5-a]quinolin-8-yl]butanamide

C22H18F3N5O2S — CID 162648740

IUPACN-[2-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3-oxo-1-sulfanylidene-4,5-dihydro-3aH-imidazo[1,5-a]quinolin-8-yl]butanamide
SMILESCCCC(=O)Nc1ccc2c(c1)N1C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C1CC2
InChIInChI=1S/C22H18F3N5O2S/c1-2-3-19(31)28-13-6-4-12-5-7-17-20(32)29(21(33)30(17)18(12)8-13)14-9-15(22(23,24)25)16(10-26)27-11-14/h4,6,8-9,11,17H,2-3,5,7H2,1H3,(H,28,31)
InChIKeyCKZIOUNAHFNNPW-UHFFFAOYSA-N
MW473.48 g/mol
LogP4.16
Rot. Bonds4

About N-[2-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3-oxo-1-sulfanylidene-4,5-dihydro-3aH-imidazo[1,5-a]quinolin-8-yl]butanamide

N-[2-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3-oxo-1-sulfanylidene-4,5-dihydro-3aH-imidazo[1,5-a]quinolin-8-yl]butanamide (PubChem CID 162648740) has the molecular formula C22H18F3N5O2S and a molecular weight of 473.48 g/mol. Its IUPAC name is N-[2-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3-oxo-1-sulfanylidene-4,5-dihydro-3aH-imidazo[1,5-a]quinolin-8-yl]butanamide.

Molecular Properties

Compound NameN-[2-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3-oxo-1-sulfanylidene-4,5-dihydro-3aH-imidazo[1,5-a]quinolin-8-yl]butanamide
PubChem CID162648740
Molecular FormulaC22H18F3N5O2S
Molecular Weight473.48 g/mol
Exact Mass473.11
IUPAC NameN-[2-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3-oxo-1-sulfanylidene-4,5-dihydro-3aH-imidazo[1,5-a]quinolin-8-yl]butanamide
SMILESCCCC(=O)Nc1ccc2c(c1)N1C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C1CC2
InChIInChI=1S/C22H18F3N5O2S/c1-2-3-19(31)28-13-6-4-12-5-7-17-20(32)29(21(33)30(17)18(12)8-13)14-9-15(22(23,24)25)16(10-26)27-11-14/h4,6,8-9,11,17H,2-3,5,7H2,1H3,(H,28,31)
InChIKeyCKZIOUNAHFNNPW-UHFFFAOYSA-N
XLogP4.16
TPSA89.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.48
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3-oxo-1-sulfanylidene-4,5-dihydro-3aH-imidazo[1,5-a]quinolin-8-yl]butanamide?
The IUPAC name of N-[2-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3-oxo-1-sulfanylidene-4,5-dihydro-3aH-imidazo[1,5-a]quinolin-8-yl]butanamide (CID 162648740) is N-[2-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3-oxo-1-sulfanylidene-4,5-dihydro-3aH-imidazo[1,5-a]quinolin-8-yl]butanamide.
What is the SMILES notation for N-[2-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3-oxo-1-sulfanylidene-4,5-dihydro-3aH-imidazo[1,5-a]quinolin-8-yl]butanamide?
The canonical SMILES for N-[2-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3-oxo-1-sulfanylidene-4,5-dihydro-3aH-imidazo[1,5-a]quinolin-8-yl]butanamide is CCCC(=O)Nc1ccc2c(c1)N1C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C1CC2.
What is the InChIKey of N-[2-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3-oxo-1-sulfanylidene-4,5-dihydro-3aH-imidazo[1,5-a]quinolin-8-yl]butanamide?
The InChIKey is CKZIOUNAHFNNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O2S/c1-2-3-19(31)28-13-6-4-12-5-7-17-20(32)29(21(33)30(17)18(12)8-13)14-9-15(22(23,24)25)16(10-26)27-11-14/h4,6,8-9,11,17H,2-3,5,7H2,1H3,(H,28,31).
What are the key properties of N-[2-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3-oxo-1-sulfanylidene-4,5-dihydro-3aH-imidazo[1,5-a]quinolin-8-yl]butanamide?
N-[2-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3-oxo-1-sulfanylidene-4,5-dihydro-3aH-imidazo[1,5-a]quinolin-8-yl]butanamide has a molecular weight of 473.48 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3-oxo-1-sulfanylidene-4,5-dihydro-3aH-imidazo[1,5-a]quinolin-8-yl]butanamide is sourced from PubChem (CID 162648740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).