8-[(1-butyltetrazol-5-yl)-thiophen-2-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C23H29N7OS — CID 51360846

IUPAC8-[(1-butyltetrazol-5-yl)-thiophen-2-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCCCCn1nnnc1C(c1cccs1)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIInChI=1S/C23H29N7OS/c1-2-3-13-30-21(25-26-27-30)20(19-10-7-16-32-19)28-14-11-23(12-15-28)22(31)24-17-29(23)18-8-5-4-6-9-18/h4-10,16,20H,2-3,11-15,17H2,1H3,(H,24,31)
InChIKeyGRWGRMGCDYJKCU-UHFFFAOYSA-N
MW451.60 g/mol
LogP3.05
Rot. Bonds7

About 8-[(1-butyltetrazol-5-yl)-thiophen-2-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

8-[(1-butyltetrazol-5-yl)-thiophen-2-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 51360846) has the molecular formula C23H29N7OS and a molecular weight of 451.60 g/mol. Its IUPAC name is 8-[(1-butyltetrazol-5-yl)-thiophen-2-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-[(1-butyltetrazol-5-yl)-thiophen-2-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID51360846
Molecular FormulaC23H29N7OS
Molecular Weight451.60 g/mol
Exact Mass451.22
IUPAC Name8-[(1-butyltetrazol-5-yl)-thiophen-2-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCCCCn1nnnc1C(c1cccs1)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIInChI=1S/C23H29N7OS/c1-2-3-13-30-21(25-26-27-30)20(19-10-7-16-32-19)28-14-11-23(12-15-28)22(31)24-17-29(23)18-8-5-4-6-9-18/h4-10,16,20H,2-3,11-15,17H2,1H3,(H,24,31)
InChIKeyGRWGRMGCDYJKCU-UHFFFAOYSA-N
XLogP3.05
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.60
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[(1-butyltetrazol-5-yl)-thiophen-2-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-[(1-butyltetrazol-5-yl)-thiophen-2-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 51360846) is 8-[(1-butyltetrazol-5-yl)-thiophen-2-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-[(1-butyltetrazol-5-yl)-thiophen-2-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-[(1-butyltetrazol-5-yl)-thiophen-2-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is CCCCn1nnnc1C(c1cccs1)N1CCC2(CC1)C(=O)NCN2c1ccccc1.
What is the InChIKey of 8-[(1-butyltetrazol-5-yl)-thiophen-2-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is GRWGRMGCDYJKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7OS/c1-2-3-13-30-21(25-26-27-30)20(19-10-7-16-32-19)28-14-11-23(12-15-28)22(31)24-17-29(23)18-8-5-4-6-9-18/h4-10,16,20H,2-3,11-15,17H2,1H3,(H,24,31).
What are the key properties of 8-[(1-butyltetrazol-5-yl)-thiophen-2-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
8-[(1-butyltetrazol-5-yl)-thiophen-2-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 451.60 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1-butyltetrazol-5-yl)-thiophen-2-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 51360846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).