N-(cyclopropylcarbamoyl)-2-[[4-[(2-methoxyphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide

C24H24N6O4S — CID 46658597

IUPACN-(cyclopropylcarbamoyl)-2-[[4-[(2-methoxyphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide
SMILESCOc1ccccc1Cn1c(=O)c2ccccc2n2c(SC(C)C(=O)NC(=O)NC3CC3)nnc12
InChIInChI=1S/C24H24N6O4S/c1-14(20(31)26-22(33)25-16-11-12-16)35-24-28-27-23-29(13-15-7-3-6-10-19(15)34-2)21(32)17-8-4-5-9-18(17)30(23)24/h3-10,14,16H,11-13H2,1-2H3,(H2,25,26,31,33)
InChIKeyGTVUTGGGZWPHNE-UHFFFAOYSA-N
MW492.56 g/mol
LogP2.57
Rot. Bonds7

About N-(cyclopropylcarbamoyl)-2-[[4-[(2-methoxyphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide

N-(cyclopropylcarbamoyl)-2-[[4-[(2-methoxyphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide (PubChem CID 46658597) has the molecular formula C24H24N6O4S and a molecular weight of 492.56 g/mol. Its IUPAC name is N-(cyclopropylcarbamoyl)-2-[[4-[(2-methoxyphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(cyclopropylcarbamoyl)-2-[[4-[(2-methoxyphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide
PubChem CID46658597
Molecular FormulaC24H24N6O4S
Molecular Weight492.56 g/mol
Exact Mass492.16
IUPAC NameN-(cyclopropylcarbamoyl)-2-[[4-[(2-methoxyphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide
SMILESCOc1ccccc1Cn1c(=O)c2ccccc2n2c(SC(C)C(=O)NC(=O)NC3CC3)nnc12
InChIInChI=1S/C24H24N6O4S/c1-14(20(31)26-22(33)25-16-11-12-16)35-24-28-27-23-29(13-15-7-3-6-10-19(15)34-2)21(32)17-8-4-5-9-18(17)30(23)24/h3-10,14,16H,11-13H2,1-2H3,(H2,25,26,31,33)
InChIKeyGTVUTGGGZWPHNE-UHFFFAOYSA-N
XLogP2.57
TPSA119.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-cyclopropyl-2-[[4-[(2-methoxyphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 2591690
N-(cyclopentylcarbamoyl)-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide
CID 24519248
1-[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl]sulfanyl-4-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 25354734
(2R)-N-cyclopentyl-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide
CID 7257559
4-[(2-methoxyphenyl)methyl]-1-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2591729
N-carbamoyl-2-[[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide
CID 4637205
4-[(2-methoxyphenyl)methyl]-1-(oxan-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 42968416
N-(benzylcarbamoyl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide
CID 46623044
N-cyclopropyl-2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide
CID 42984170
4-[(2-methoxyphenyl)methyl]-1-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 112786174
4-benzyl-1-(1-oxo-1-phenylpropan-2-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 4825097
(2S)-N-(5-chloro-2-methoxyphenyl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide
CID 2493212

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylcarbamoyl)-2-[[4-[(2-methoxyphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide?
The IUPAC name of N-(cyclopropylcarbamoyl)-2-[[4-[(2-methoxyphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide (CID 46658597) is N-(cyclopropylcarbamoyl)-2-[[4-[(2-methoxyphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(cyclopropylcarbamoyl)-2-[[4-[(2-methoxyphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide?
The canonical SMILES for N-(cyclopropylcarbamoyl)-2-[[4-[(2-methoxyphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide is COc1ccccc1Cn1c(=O)c2ccccc2n2c(SC(C)C(=O)NC(=O)NC3CC3)nnc12.
What is the InChIKey of N-(cyclopropylcarbamoyl)-2-[[4-[(2-methoxyphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide?
The InChIKey is GTVUTGGGZWPHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O4S/c1-14(20(31)26-22(33)25-16-11-12-16)35-24-28-27-23-29(13-15-7-3-6-10-19(15)34-2)21(32)17-8-4-5-9-18(17)30(23)24/h3-10,14,16H,11-13H2,1-2H3,(H2,25,26,31,33).
What are the key properties of N-(cyclopropylcarbamoyl)-2-[[4-[(2-methoxyphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide?
N-(cyclopropylcarbamoyl)-2-[[4-[(2-methoxyphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide has a molecular weight of 492.56 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylcarbamoyl)-2-[[4-[(2-methoxyphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide is sourced from PubChem (CID 46658597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).