2,2,2-trichloro-N-(7-methyl-2-propyl-[1,3]thiazolo[4,5-c]quinolin-4-yl)acetamide

C16H14Cl3N3OS — CID 22648319

IUPAC2,2,2-trichloro-N-(7-methyl-2-propyl-[1,3]thiazolo[4,5-c]quinolin-4-yl)acetamide
SMILESCCCc1nc2c(NC(=O)C(Cl)(Cl)Cl)nc3cc(C)ccc3c2s1
InChIInChI=1S/C16H14Cl3N3OS/c1-3-4-11-21-12-13(24-11)9-6-5-8(2)7-10(9)20-14(12)22-15(23)16(17,18)19/h5-7H,3-4H2,1-2H3,(H,20,22,23)
InChIKeyKXGWWDPILQKAAB-UHFFFAOYSA-N
MW402.73 g/mol
LogP5.41
Rot. Bonds3

About 2,2,2-trichloro-N-(7-methyl-2-propyl-[1,3]thiazolo[4,5-c]quinolin-4-yl)acetamide

2,2,2-trichloro-N-(7-methyl-2-propyl-[1,3]thiazolo[4,5-c]quinolin-4-yl)acetamide (PubChem CID 22648319) has the molecular formula C16H14Cl3N3OS and a molecular weight of 402.73 g/mol. Its IUPAC name is 2,2,2-trichloro-N-(7-methyl-2-propyl-[1,3]thiazolo[4,5-c]quinolin-4-yl)acetamide.

Molecular Properties

Compound Name2,2,2-trichloro-N-(7-methyl-2-propyl-[1,3]thiazolo[4,5-c]quinolin-4-yl)acetamide
PubChem CID22648319
Molecular FormulaC16H14Cl3N3OS
Molecular Weight402.73 g/mol
Exact Mass400.99
IUPAC Name2,2,2-trichloro-N-(7-methyl-2-propyl-[1,3]thiazolo[4,5-c]quinolin-4-yl)acetamide
SMILESCCCc1nc2c(NC(=O)C(Cl)(Cl)Cl)nc3cc(C)ccc3c2s1
InChIInChI=1S/C16H14Cl3N3OS/c1-3-4-11-21-12-13(24-11)9-6-5-8(2)7-10(9)20-14(12)22-15(23)16(17,18)19/h5-7H,3-4H2,1-2H3,(H,20,22,23)
InChIKeyKXGWWDPILQKAAB-UHFFFAOYSA-N
XLogP5.41
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.73
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-N-(7-methyl-2-propyl-[1,3]thiazolo[4,5-c]quinolin-4-yl)acetamide?
The IUPAC name of 2,2,2-trichloro-N-(7-methyl-2-propyl-[1,3]thiazolo[4,5-c]quinolin-4-yl)acetamide (CID 22648319) is 2,2,2-trichloro-N-(7-methyl-2-propyl-[1,3]thiazolo[4,5-c]quinolin-4-yl)acetamide.
What is the SMILES notation for 2,2,2-trichloro-N-(7-methyl-2-propyl-[1,3]thiazolo[4,5-c]quinolin-4-yl)acetamide?
The canonical SMILES for 2,2,2-trichloro-N-(7-methyl-2-propyl-[1,3]thiazolo[4,5-c]quinolin-4-yl)acetamide is CCCc1nc2c(NC(=O)C(Cl)(Cl)Cl)nc3cc(C)ccc3c2s1.
What is the InChIKey of 2,2,2-trichloro-N-(7-methyl-2-propyl-[1,3]thiazolo[4,5-c]quinolin-4-yl)acetamide?
The InChIKey is KXGWWDPILQKAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl3N3OS/c1-3-4-11-21-12-13(24-11)9-6-5-8(2)7-10(9)20-14(12)22-15(23)16(17,18)19/h5-7H,3-4H2,1-2H3,(H,20,22,23).
What are the key properties of 2,2,2-trichloro-N-(7-methyl-2-propyl-[1,3]thiazolo[4,5-c]quinolin-4-yl)acetamide?
2,2,2-trichloro-N-(7-methyl-2-propyl-[1,3]thiazolo[4,5-c]quinolin-4-yl)acetamide has a molecular weight of 402.73 g/mol, XLogP of 5.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-N-(7-methyl-2-propyl-[1,3]thiazolo[4,5-c]quinolin-4-yl)acetamide is sourced from PubChem (CID 22648319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).