tert-butyl N-[5-[[1-methyl-6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxoquinazolin-3-yl]methyl]-1,2-oxazol-3-yl]carbamate

C22H27N5O7S — CID 121398555

IUPACtert-butyl N-[5-[[1-methyl-6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxoquinazolin-3-yl]methyl]-1,2-oxazol-3-yl]carbamate
SMILESCn1c(=O)n(Cc2cc(NC(=O)OC(C)(C)C)no2)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21
InChIInChI=1S/C22H27N5O7S/c1-21(2,3)33-19(29)23-17-10-13(34-24-17)12-27-18(28)15-11-14(6-7-16(15)26(5)20(27)30)35(31,32)25-22(4)8-9-22/h6-7,10-11,25H,8-9,12H2,1-5H3,(H,23,24,29)
InChIKeyYARHRXOXCSPYBP-UHFFFAOYSA-N
MW505.55 g/mol
LogP1.91
Rot. Bonds6

About tert-butyl N-[5-[[1-methyl-6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxoquinazolin-3-yl]methyl]-1,2-oxazol-3-yl]carbamate

tert-butyl N-[5-[[1-methyl-6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxoquinazolin-3-yl]methyl]-1,2-oxazol-3-yl]carbamate (PubChem CID 121398555) has the molecular formula C22H27N5O7S and a molecular weight of 505.55 g/mol. Its IUPAC name is tert-butyl N-[5-[[1-methyl-6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxoquinazolin-3-yl]methyl]-1,2-oxazol-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[[1-methyl-6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxoquinazolin-3-yl]methyl]-1,2-oxazol-3-yl]carbamate
PubChem CID121398555
Molecular FormulaC22H27N5O7S
Molecular Weight505.55 g/mol
Exact Mass505.16
IUPAC Nametert-butyl N-[5-[[1-methyl-6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxoquinazolin-3-yl]methyl]-1,2-oxazol-3-yl]carbamate
SMILESCn1c(=O)n(Cc2cc(NC(=O)OC(C)(C)C)no2)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21
InChIInChI=1S/C22H27N5O7S/c1-21(2,3)33-19(29)23-17-10-13(34-24-17)12-27-18(28)15-11-14(6-7-16(15)26(5)20(27)30)35(31,32)25-22(4)8-9-22/h6-7,10-11,25H,8-9,12H2,1-5H3,(H,23,24,29)
InChIKeyYARHRXOXCSPYBP-UHFFFAOYSA-N
XLogP1.91
TPSA154.53 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.55
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

tert-butyl N-[5-[[6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxo-1H-quinazolin-3-yl]methyl]-1,2-oxazol-3-yl]carbamate
CID 121398754
[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-methyl-N-(1-methylcyclopropyl)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398173
1-methyl-N-(1-methylcyclopropyl)-3-[(5-methyl-3-pyridinyl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121404626
1-methyl-N-(1-methylcyclopropyl)-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398699
1-methyl-N-(1-methylcyclopropyl)-3-[(1-methylimidazol-2-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398716
1-methyl-N-(1-methylcyclopropyl)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 134169692
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
3-[2-(4-hydroxyphenyl)-2-oxoethyl]-1-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 121398413
1-methyl-N-(1-methylcyclopropyl)-3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 121398085
1-[(3,3-dimethylcyclobutyl)methyl]-N-(1-methylcyclopropyl)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398868
1-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-3-[(1-propan-2-ylpyrazol-4-yl)methyl]quinazoline-6-sulfonamide
CID 121398316

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[1-methyl-6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxoquinazolin-3-yl]methyl]-1,2-oxazol-3-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[[1-methyl-6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxoquinazolin-3-yl]methyl]-1,2-oxazol-3-yl]carbamate (CID 121398555) is tert-butyl N-[5-[[1-methyl-6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxoquinazolin-3-yl]methyl]-1,2-oxazol-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[[1-methyl-6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxoquinazolin-3-yl]methyl]-1,2-oxazol-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[[1-methyl-6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxoquinazolin-3-yl]methyl]-1,2-oxazol-3-yl]carbamate is Cn1c(=O)n(Cc2cc(NC(=O)OC(C)(C)C)no2)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21.
What is the InChIKey of tert-butyl N-[5-[[1-methyl-6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxoquinazolin-3-yl]methyl]-1,2-oxazol-3-yl]carbamate?
The InChIKey is YARHRXOXCSPYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O7S/c1-21(2,3)33-19(29)23-17-10-13(34-24-17)12-27-18(28)15-11-14(6-7-16(15)26(5)20(27)30)35(31,32)25-22(4)8-9-22/h6-7,10-11,25H,8-9,12H2,1-5H3,(H,23,24,29).
What are the key properties of tert-butyl N-[5-[[1-methyl-6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxoquinazolin-3-yl]methyl]-1,2-oxazol-3-yl]carbamate?
tert-butyl N-[5-[[1-methyl-6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxoquinazolin-3-yl]methyl]-1,2-oxazol-3-yl]carbamate has a molecular weight of 505.55 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[[1-methyl-6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxoquinazolin-3-yl]methyl]-1,2-oxazol-3-yl]carbamate is sourced from PubChem (CID 121398555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).