N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]butanamide

C30H35N7O3S — CID 46369725

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]butanamide
SMILESCCC(Sc1nc2ccccc2c2nc(CCn3nc(C)cc3C)nn12)C(=O)NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C30H35N7O3S/c1-6-26(29(38)31-15-13-21-11-12-24(39-4)25(18-21)40-5)41-30-32-23-10-8-7-9-22(23)28-33-27(35-37(28)30)14-16-36-20(3)17-19(2)34-36/h7-12,17-18,26H,6,13-16H2,1-5H3,(H,31,38)
InChIKeyNEXZUUWJLGGAPB-UHFFFAOYSA-N
MW573.72 g/mol
LogP4.58
Rot. Bonds12

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]butanamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]butanamide (PubChem CID 46369725) has the molecular formula C30H35N7O3S and a molecular weight of 573.72 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]butanamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]butanamide
PubChem CID46369725
Molecular FormulaC30H35N7O3S
Molecular Weight573.72 g/mol
Exact Mass573.25
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]butanamide
SMILESCCC(Sc1nc2ccccc2c2nc(CCn3nc(C)cc3C)nn12)C(=O)NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C30H35N7O3S/c1-6-26(29(38)31-15-13-21-11-12-24(39-4)25(18-21)40-5)41-30-32-23-10-8-7-9-22(23)28-33-27(35-37(28)30)14-16-36-20(3)17-19(2)34-36/h7-12,17-18,26H,6,13-16H2,1-5H3,(H,31,38)
InChIKeyNEXZUUWJLGGAPB-UHFFFAOYSA-N
XLogP4.58
TPSA108.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.72
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

(2S)-2-[3-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)butanamide
CID 98359712
2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline
CID 3306127
N-(3-methoxyphenyl)-2-[[2-[2-(5-methylimidazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]butanamide
CID 3265243
2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-[(3-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline
CID 4188780
N-benzyl-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]butanamide
CID 46683933
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetamide
CID 4094396
5-[(2-chlorophenyl)methylsulfanyl]-2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-8,9-dimethoxy-[1,2,4]triazolo[1,5-c]quinazoline
CID 20855868
2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-(2-phenylethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 20880366
3-[2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 23883045
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylquinazolin-3-yl]propanamide
CID 6616232
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(3-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetamide
CID 4099669
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide
CID 111215226

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]butanamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]butanamide (CID 46369725) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]butanamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]butanamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]butanamide is CCC(Sc1nc2ccccc2c2nc(CCn3nc(C)cc3C)nn12)C(=O)NCCc1ccc(OC)c(OC)c1.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]butanamide?
The InChIKey is NEXZUUWJLGGAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7O3S/c1-6-26(29(38)31-15-13-21-11-12-24(39-4)25(18-21)40-5)41-30-32-23-10-8-7-9-22(23)28-33-27(35-37(28)30)14-16-36-20(3)17-19(2)34-36/h7-12,17-18,26H,6,13-16H2,1-5H3,(H,31,38).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]butanamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]butanamide has a molecular weight of 573.72 g/mol, XLogP of 4.58, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]butanamide is sourced from PubChem (CID 46369725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).