1-[(5-chlorothiophen-2-yl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-3-propan-2-yl-1,3,5-triazinane-2,4-dione

C20H24ClFN4O3S — CID 76821021

IUPAC1-[(5-chlorothiophen-2-yl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-3-propan-2-yl-1,3,5-triazinane-2,4-dione
SMILESCC(C)Oc1ccc(NC2NC(=O)N(C(C)C)C(=O)N2Cc2ccc(Cl)s2)cc1F
InChIInChI=1S/C20H24ClFN4O3S/c1-11(2)26-19(27)24-18(25(20(26)28)10-14-6-8-17(21)30-14)23-13-5-7-16(15(22)9-13)29-12(3)4/h5-9,11-12,18,23H,10H2,1-4H3,(H,24,27)
InChIKeyHKQPHDXNNKEDTP-UHFFFAOYSA-N
MW454.96 g/mol
LogP5.08
Rot. Bonds7

About 1-[(5-chlorothiophen-2-yl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-3-propan-2-yl-1,3,5-triazinane-2,4-dione

1-[(5-chlorothiophen-2-yl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-3-propan-2-yl-1,3,5-triazinane-2,4-dione (PubChem CID 76821021) has the molecular formula C20H24ClFN4O3S and a molecular weight of 454.96 g/mol. Its IUPAC name is 1-[(5-chlorothiophen-2-yl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-3-propan-2-yl-1,3,5-triazinane-2,4-dione.

Molecular Properties

Compound Name1-[(5-chlorothiophen-2-yl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-3-propan-2-yl-1,3,5-triazinane-2,4-dione
PubChem CID76821021
Molecular FormulaC20H24ClFN4O3S
Molecular Weight454.96 g/mol
Exact Mass454.12
IUPAC Name1-[(5-chlorothiophen-2-yl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-3-propan-2-yl-1,3,5-triazinane-2,4-dione
SMILESCC(C)Oc1ccc(NC2NC(=O)N(C(C)C)C(=O)N2Cc2ccc(Cl)s2)cc1F
InChIInChI=1S/C20H24ClFN4O3S/c1-11(2)26-19(27)24-18(25(20(26)28)10-14-6-8-17(21)30-14)23-13-5-7-16(15(22)9-13)29-12(3)4/h5-9,11-12,18,23H,10H2,1-4H3,(H,24,27)
InChIKeyHKQPHDXNNKEDTP-UHFFFAOYSA-N
XLogP5.08
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.96
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-3-propan-2-yl-1,3,5-triazinane-2,4-dione?
The IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-3-propan-2-yl-1,3,5-triazinane-2,4-dione (CID 76821021) is 1-[(5-chlorothiophen-2-yl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-3-propan-2-yl-1,3,5-triazinane-2,4-dione.
What is the SMILES notation for 1-[(5-chlorothiophen-2-yl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-3-propan-2-yl-1,3,5-triazinane-2,4-dione?
The canonical SMILES for 1-[(5-chlorothiophen-2-yl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-3-propan-2-yl-1,3,5-triazinane-2,4-dione is CC(C)Oc1ccc(NC2NC(=O)N(C(C)C)C(=O)N2Cc2ccc(Cl)s2)cc1F.
What is the InChIKey of 1-[(5-chlorothiophen-2-yl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-3-propan-2-yl-1,3,5-triazinane-2,4-dione?
The InChIKey is HKQPHDXNNKEDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClFN4O3S/c1-11(2)26-19(27)24-18(25(20(26)28)10-14-6-8-17(21)30-14)23-13-5-7-16(15(22)9-13)29-12(3)4/h5-9,11-12,18,23H,10H2,1-4H3,(H,24,27).
What are the key properties of 1-[(5-chlorothiophen-2-yl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-3-propan-2-yl-1,3,5-triazinane-2,4-dione?
1-[(5-chlorothiophen-2-yl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-3-propan-2-yl-1,3,5-triazinane-2,4-dione has a molecular weight of 454.96 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chlorothiophen-2-yl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-3-propan-2-yl-1,3,5-triazinane-2,4-dione is sourced from PubChem (CID 76821021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).