1-benzylsulfanyl-N-cyclopentyl-5-oxo-4-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

C25H35N5O2S — CID 75188028

IUPAC1-benzylsulfanyl-N-cyclopentyl-5-oxo-4-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
SMILESCCCN1C(=O)C2CCC(C(=O)NC3CCCC3)CC2N2C(SCc3ccccc3)=NNC12
InChIInChI=1S/C25H35N5O2S/c1-2-14-29-23(32)20-13-12-18(22(31)26-19-10-6-7-11-19)15-21(20)30-24(29)27-28-25(30)33-16-17-8-4-3-5-9-17/h3-5,8-9,18-21,24,27H,2,6-7,10-16H2,1H3,(H,26,31)
InChIKeyULFSTWADPJDDPU-UHFFFAOYSA-N
MW469.66 g/mol
LogP3.48
Rot. Bonds6

About 1-benzylsulfanyl-N-cyclopentyl-5-oxo-4-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

1-benzylsulfanyl-N-cyclopentyl-5-oxo-4-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (PubChem CID 75188028) has the molecular formula C25H35N5O2S and a molecular weight of 469.66 g/mol. Its IUPAC name is 1-benzylsulfanyl-N-cyclopentyl-5-oxo-4-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

Molecular Properties

Compound Name1-benzylsulfanyl-N-cyclopentyl-5-oxo-4-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
PubChem CID75188028
Molecular FormulaC25H35N5O2S
Molecular Weight469.66 g/mol
Exact Mass469.25
IUPAC Name1-benzylsulfanyl-N-cyclopentyl-5-oxo-4-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
SMILESCCCN1C(=O)C2CCC(C(=O)NC3CCCC3)CC2N2C(SCc3ccccc3)=NNC12
InChIInChI=1S/C25H35N5O2S/c1-2-14-29-23(32)20-13-12-18(22(31)26-19-10-6-7-11-19)15-21(20)30-24(29)27-28-25(30)33-16-17-8-4-3-5-9-17/h3-5,8-9,18-21,24,27H,2,6-7,10-16H2,1H3,(H,26,31)
InChIKeyULFSTWADPJDDPU-UHFFFAOYSA-N
XLogP3.48
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.66
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfanyl-N-cyclopentyl-5-oxo-4-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
The IUPAC name of 1-benzylsulfanyl-N-cyclopentyl-5-oxo-4-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (CID 75188028) is 1-benzylsulfanyl-N-cyclopentyl-5-oxo-4-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.
What is the SMILES notation for 1-benzylsulfanyl-N-cyclopentyl-5-oxo-4-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
The canonical SMILES for 1-benzylsulfanyl-N-cyclopentyl-5-oxo-4-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is CCCN1C(=O)C2CCC(C(=O)NC3CCCC3)CC2N2C(SCc3ccccc3)=NNC12.
What is the InChIKey of 1-benzylsulfanyl-N-cyclopentyl-5-oxo-4-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
The InChIKey is ULFSTWADPJDDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O2S/c1-2-14-29-23(32)20-13-12-18(22(31)26-19-10-6-7-11-19)15-21(20)30-24(29)27-28-25(30)33-16-17-8-4-3-5-9-17/h3-5,8-9,18-21,24,27H,2,6-7,10-16H2,1H3,(H,26,31).
What are the key properties of 1-benzylsulfanyl-N-cyclopentyl-5-oxo-4-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
1-benzylsulfanyl-N-cyclopentyl-5-oxo-4-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide has a molecular weight of 469.66 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfanyl-N-cyclopentyl-5-oxo-4-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is sourced from PubChem (CID 75188028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).