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

C26H37N5O3S — CID 75188027

IUPACN-cyclopentyl-1-[(3-methoxyphenyl)methylsulfanyl]-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(SCc3cccc(OC)c3)=NNC12
InChIInChI=1S/C26H37N5O3S/c1-3-13-30-24(33)21-12-11-18(23(32)27-19-8-4-5-9-19)15-22(21)31-25(30)28-29-26(31)35-16-17-7-6-10-20(14-17)34-2/h6-7,10,14,18-19,21-22,25,28H,3-5,8-9,11-13,15-16H2,1-2H3,(H,27,32)
InChIKeyQQHHUEGKJBFVPS-UHFFFAOYSA-N
MW499.68 g/mol
LogP3.48
Rot. Bonds7

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

N-cyclopentyl-1-[(3-methoxyphenyl)methylsulfanyl]-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 75188027) has the molecular formula C26H37N5O3S and a molecular weight of 499.68 g/mol. Its IUPAC name is N-cyclopentyl-1-[(3-methoxyphenyl)methylsulfanyl]-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 NameN-cyclopentyl-1-[(3-methoxyphenyl)methylsulfanyl]-5-oxo-4-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
PubChem CID75188027
Molecular FormulaC26H37N5O3S
Molecular Weight499.68 g/mol
Exact Mass499.26
IUPAC NameN-cyclopentyl-1-[(3-methoxyphenyl)methylsulfanyl]-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(SCc3cccc(OC)c3)=NNC12
InChIInChI=1S/C26H37N5O3S/c1-3-13-30-24(33)21-12-11-18(23(32)27-19-8-4-5-9-19)15-22(21)31-25(30)28-29-26(31)35-16-17-7-6-10-20(14-17)34-2/h6-7,10,14,18-19,21-22,25,28H,3-5,8-9,11-13,15-16H2,1-2H3,(H,27,32)
InChIKeyQQHHUEGKJBFVPS-UHFFFAOYSA-N
XLogP3.48
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.68
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-cyclopentyl-1-[(3-methoxyphenyl)methylsulfanyl]-5-oxo-4-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
1-[(4-chlorophenyl)methylsulfanyl]-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 75188018
7-chloro-1-[(3-methoxyphenyl)methylsulfanyl]-4-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 75547327
2-[(3-chlorophenyl)methyl]-N-cyclopentyl-1,5-dioxo-4-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 74926262
1-[(3-chlorophenyl)methylsulfanyl]-7-fluoro-4-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 75547331
2-[(3-chlorophenyl)methyl]-N-cyclopentyl-4-(3-methylbutyl)-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 75547905
8-butyl-12-[(3-methoxyphenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-7-one
CID 75546887
N-cyclohexyl-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615890
N-cyclopentyl-1-[(3-methoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 6952865
N-(4-fluorophenyl)-2-[[5-oxo-4-(2-phenylethyl)-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 75546491
N-cyclopentyl-1-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 30849691
N-cyclohexyl-2-(3-methoxyphenyl)acetamide
CID 16618770

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-1-[(3-methoxyphenyl)methylsulfanyl]-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 N-cyclopentyl-1-[(3-methoxyphenyl)methylsulfanyl]-5-oxo-4-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (CID 75188027) is N-cyclopentyl-1-[(3-methoxyphenyl)methylsulfanyl]-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 N-cyclopentyl-1-[(3-methoxyphenyl)methylsulfanyl]-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 N-cyclopentyl-1-[(3-methoxyphenyl)methylsulfanyl]-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(SCc3cccc(OC)c3)=NNC12.
What is the InChIKey of N-cyclopentyl-1-[(3-methoxyphenyl)methylsulfanyl]-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 QQHHUEGKJBFVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O3S/c1-3-13-30-24(33)21-12-11-18(23(32)27-19-8-4-5-9-19)15-22(21)31-25(30)28-29-26(31)35-16-17-7-6-10-20(14-17)34-2/h6-7,10,14,18-19,21-22,25,28H,3-5,8-9,11-13,15-16H2,1-2H3,(H,27,32).
What are the key properties of N-cyclopentyl-1-[(3-methoxyphenyl)methylsulfanyl]-5-oxo-4-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
N-cyclopentyl-1-[(3-methoxyphenyl)methylsulfanyl]-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 499.68 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-1-[(3-methoxyphenyl)methylsulfanyl]-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 75188027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).