1-(azetidin-3-ylmethyl)-N-(1-methylcyclopropyl)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide

C21H25N5O5S — CID 121398425

IUPAC1-(azetidin-3-ylmethyl)-N-(1-methylcyclopropyl)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
SMILESCc1cc(Cn2c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc3n(CC3CNC3)c2=O)on1
InChIInChI=1S/C21H25N5O5S/c1-13-7-15(31-23-13)12-26-19(27)17-8-16(32(29,30)24-21(2)5-6-21)3-4-18(17)25(20(26)28)11-14-9-22-10-14/h3-4,7-8,14,22,24H,5-6,9-12H2,1-2H3
InChIKeyAARZAPIVGVVEJA-UHFFFAOYSA-N
MW459.53 g/mol
LogP0.56
Rot. Bonds7

About 1-(azetidin-3-ylmethyl)-N-(1-methylcyclopropyl)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide

1-(azetidin-3-ylmethyl)-N-(1-methylcyclopropyl)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide (PubChem CID 121398425) has the molecular formula C21H25N5O5S and a molecular weight of 459.53 g/mol. Its IUPAC name is 1-(azetidin-3-ylmethyl)-N-(1-methylcyclopropyl)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide.

Molecular Properties

Compound Name1-(azetidin-3-ylmethyl)-N-(1-methylcyclopropyl)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
PubChem CID121398425
Molecular FormulaC21H25N5O5S
Molecular Weight459.53 g/mol
Exact Mass459.16
IUPAC Name1-(azetidin-3-ylmethyl)-N-(1-methylcyclopropyl)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
SMILESCc1cc(Cn2c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc3n(CC3CNC3)c2=O)on1
InChIInChI=1S/C21H25N5O5S/c1-13-7-15(31-23-13)12-26-19(27)17-8-16(32(29,30)24-21(2)5-6-21)3-4-18(17)25(20(26)28)11-14-9-22-10-14/h3-4,7-8,14,22,24H,5-6,9-12H2,1-2H3
InChIKeyAARZAPIVGVVEJA-UHFFFAOYSA-N
XLogP0.56
TPSA128.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

1-[(3,3-dimethylcyclobutyl)methyl]-N-(1-methylcyclopropyl)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398868
N-(1-methylcyclopropyl)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,4-dioxo-1-[(4-oxocyclohexyl)methyl]quinazoline-6-sulfonamide
CID 121398694
N-(1-methylcyclopropyl)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398242
[5-[[1-[(2,5-dimethylpyrazol-3-yl)methyl]-6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxoquinazolin-3-yl]methyl]-1,2-oxazol-3-yl]carbamic acid
CID 121398902
1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-[1-(fluoromethyl)cyclopropyl]-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398909
1-(cyclopropylmethyl)-3-[2-(methylamino)ethyl]-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 169187408
1-[(3-methoxyphenyl)methyl]-N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-oxazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 134169697
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 121398113
N-(1-methylcyclopropyl)-1,3-bis[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398333
tert-butyl N-[5-[[1-methyl-6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxoquinazolin-3-yl]methyl]-1,2-oxazol-3-yl]carbamate
CID 121398555
1-ethoxy-N-(1-methylcyclopropyl)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-oxophthalazine-6-sulfonamide
CID 121398122
4-(cyclopropanecarbonyl)-N-(1-methylcyclopropyl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-oxoisoquinoline-7-sulfonamide
CID 121398327

Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-3-ylmethyl)-N-(1-methylcyclopropyl)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide?
The IUPAC name of 1-(azetidin-3-ylmethyl)-N-(1-methylcyclopropyl)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide (CID 121398425) is 1-(azetidin-3-ylmethyl)-N-(1-methylcyclopropyl)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide.
What is the SMILES notation for 1-(azetidin-3-ylmethyl)-N-(1-methylcyclopropyl)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide?
The canonical SMILES for 1-(azetidin-3-ylmethyl)-N-(1-methylcyclopropyl)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide is Cc1cc(Cn2c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc3n(CC3CNC3)c2=O)on1.
What is the InChIKey of 1-(azetidin-3-ylmethyl)-N-(1-methylcyclopropyl)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide?
The InChIKey is AARZAPIVGVVEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O5S/c1-13-7-15(31-23-13)12-26-19(27)17-8-16(32(29,30)24-21(2)5-6-21)3-4-18(17)25(20(26)28)11-14-9-22-10-14/h3-4,7-8,14,22,24H,5-6,9-12H2,1-2H3.
What are the key properties of 1-(azetidin-3-ylmethyl)-N-(1-methylcyclopropyl)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide?
1-(azetidin-3-ylmethyl)-N-(1-methylcyclopropyl)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide has a molecular weight of 459.53 g/mol, XLogP of 0.56, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-3-ylmethyl)-N-(1-methylcyclopropyl)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide is sourced from PubChem (CID 121398425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).