1-[(4-chlorophenyl)methyl]-8-(thiophen-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-4-one

C19H22ClN3OS — CID 134793794

IUPAC1-[(4-chlorophenyl)methyl]-8-(thiophen-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C1NCN(Cc2ccc(Cl)cc2)C12CCN(Cc1ccsc1)CC2
InChIInChI=1S/C19H22ClN3OS/c20-17-3-1-15(2-4-17)12-23-14-21-18(24)19(23)6-8-22(9-7-19)11-16-5-10-25-13-16/h1-5,10,13H,6-9,11-12,14H2,(H,21,24)
InChIKeyKXKVNYCKAONTKP-UHFFFAOYSA-N
MW375.93 g/mol
LogP3.33
Rot. Bonds4

About 1-[(4-chlorophenyl)methyl]-8-(thiophen-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-4-one

1-[(4-chlorophenyl)methyl]-8-(thiophen-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 134793794) has the molecular formula C19H22ClN3OS and a molecular weight of 375.93 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-8-(thiophen-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-8-(thiophen-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID134793794
Molecular FormulaC19H22ClN3OS
Molecular Weight375.93 g/mol
Exact Mass375.12
IUPAC Name1-[(4-chlorophenyl)methyl]-8-(thiophen-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C1NCN(Cc2ccc(Cl)cc2)C12CCN(Cc1ccsc1)CC2
InChIInChI=1S/C19H22ClN3OS/c20-17-3-1-15(2-4-17)12-23-14-21-18(24)19(23)6-8-22(9-7-19)11-16-5-10-25-13-16/h1-5,10,13H,6-9,11-12,14H2,(H,21,24)
InChIKeyKXKVNYCKAONTKP-UHFFFAOYSA-N
XLogP3.33
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.93
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-8-(thiophen-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-8-(thiophen-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-4-one (CID 134793794) is 1-[(4-chlorophenyl)methyl]-8-(thiophen-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-8-(thiophen-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-8-(thiophen-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-4-one is O=C1NCN(Cc2ccc(Cl)cc2)C12CCN(Cc1ccsc1)CC2.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-8-(thiophen-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is KXKVNYCKAONTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3OS/c20-17-3-1-15(2-4-17)12-23-14-21-18(24)19(23)6-8-22(9-7-19)11-16-5-10-25-13-16/h1-5,10,13H,6-9,11-12,14H2,(H,21,24).
What are the key properties of 1-[(4-chlorophenyl)methyl]-8-(thiophen-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-4-one?
1-[(4-chlorophenyl)methyl]-8-(thiophen-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 375.93 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-8-(thiophen-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 134793794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).