3-[(4-chlorophenyl)methyl]-8-(thiophene-3-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C19H18ClN3O3S — CID 83278769

IUPAC3-[(4-chlorophenyl)methyl]-8-(thiophene-3-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESO=C(c1ccsc1)N1CCC2(CC1)NC(=O)N(Cc1ccc(Cl)cc1)C2=O
InChIInChI=1S/C19H18ClN3O3S/c20-15-3-1-13(2-4-15)11-23-17(25)19(21-18(23)26)6-8-22(9-7-19)16(24)14-5-10-27-12-14/h1-5,10,12H,6-9,11H2,(H,21,26)
InChIKeyKICZTJDPBFIZGN-UHFFFAOYSA-N
MW403.89 g/mol
LogP3.13
Rot. Bonds3

About 3-[(4-chlorophenyl)methyl]-8-(thiophene-3-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

3-[(4-chlorophenyl)methyl]-8-(thiophene-3-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 83278769) has the molecular formula C19H18ClN3O3S and a molecular weight of 403.89 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-8-(thiophene-3-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-8-(thiophene-3-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID83278769
Molecular FormulaC19H18ClN3O3S
Molecular Weight403.89 g/mol
Exact Mass403.08
IUPAC Name3-[(4-chlorophenyl)methyl]-8-(thiophene-3-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESO=C(c1ccsc1)N1CCC2(CC1)NC(=O)N(Cc1ccc(Cl)cc1)C2=O
InChIInChI=1S/C19H18ClN3O3S/c20-15-3-1-13(2-4-15)11-23-17(25)19(21-18(23)26)6-8-22(9-7-19)16(24)14-5-10-27-12-14/h1-5,10,12H,6-9,11H2,(H,21,26)
InChIKeyKICZTJDPBFIZGN-UHFFFAOYSA-N
XLogP3.13
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-8-(thiophene-3-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-8-(thiophene-3-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 83278769) is 3-[(4-chlorophenyl)methyl]-8-(thiophene-3-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-8-(thiophene-3-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-8-(thiophene-3-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is O=C(c1ccsc1)N1CCC2(CC1)NC(=O)N(Cc1ccc(Cl)cc1)C2=O.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-8-(thiophene-3-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is KICZTJDPBFIZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O3S/c20-15-3-1-13(2-4-15)11-23-17(25)19(21-18(23)26)6-8-22(9-7-19)16(24)14-5-10-27-12-14/h1-5,10,12H,6-9,11H2,(H,21,26).
What are the key properties of 3-[(4-chlorophenyl)methyl]-8-(thiophene-3-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
3-[(4-chlorophenyl)methyl]-8-(thiophene-3-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 403.89 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-8-(thiophene-3-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 83278769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).