N-(3-cyanooxetan-3-yl)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide

C23H22N6O5S3 — CID 169032019

IUPACN-(3-cyanooxetan-3-yl)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
SMILESCc1ncc(Cn2c(=O)c3cc(S(=O)(=O)NC4(C#N)COC4)ccc3n(Cc3sc(C)nc3C)c2=O)s1
InChIInChI=1S/C23H22N6O5S3/c1-13-20(36-15(3)26-13)9-28-19-5-4-17(37(32,33)27-23(10-24)11-34-12-23)6-18(19)21(30)29(22(28)31)8-16-7-25-14(2)35-16/h4-7,27H,8-9,11-12H2,1-3H3
InChIKeyVDMFPMDBRRGSCU-UHFFFAOYSA-N
MW558.67 g/mol
LogP1.67
Rot. Bonds7

About N-(3-cyanooxetan-3-yl)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide

N-(3-cyanooxetan-3-yl)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide (PubChem CID 169032019) has the molecular formula C23H22N6O5S3 and a molecular weight of 558.67 g/mol. Its IUPAC name is N-(3-cyanooxetan-3-yl)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide.

Molecular Properties

Compound NameN-(3-cyanooxetan-3-yl)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
PubChem CID169032019
Molecular FormulaC23H22N6O5S3
Molecular Weight558.67 g/mol
Exact Mass558.08
IUPAC NameN-(3-cyanooxetan-3-yl)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
SMILESCc1ncc(Cn2c(=O)c3cc(S(=O)(=O)NC4(C#N)COC4)ccc3n(Cc3sc(C)nc3C)c2=O)s1
InChIInChI=1S/C23H22N6O5S3/c1-13-20(36-15(3)26-13)9-28-19-5-4-17(37(32,33)27-23(10-24)11-34-12-23)6-18(19)21(30)29(22(28)31)8-16-7-25-14(2)35-16/h4-7,27H,8-9,11-12H2,1-3H3
InChIKeyVDMFPMDBRRGSCU-UHFFFAOYSA-N
XLogP1.67
TPSA148.97 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.67
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze N-(3-cyanooxetan-3-yl)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide with MolForge

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Related Compounds

N-(3-cyanooxetan-3-yl)-1,3-diethyl-2,4-dioxoquinazoline-6-sulfonamide
CID 169032063
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
3-amino-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 169187257
N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398336
N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxo-1H-quinazoline-6-sulfonamide
CID 121398394
N-(1-cyanocyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-(oxolan-3-ylmethyl)quinazoline-6-sulfonamide
CID 121398255
N-[3-(difluoromethyl)oxetan-3-yl]-1,3-diethyl-2,4-dioxoquinazoline-6-sulfonamide
CID 169032152
N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-1-[(3-methyl-1,2-thiazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398144
N-(1-methylcyclopropyl)-1,3-bis[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398333
N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxoquinazoline-1-sulfonamide
CID 121398695
N-[1-(fluoromethyl)cyclopropyl]-1-methyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121404644
1-[(3-methoxyphenyl)methyl]-N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-oxazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 134169697

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanooxetan-3-yl)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide?
The IUPAC name of N-(3-cyanooxetan-3-yl)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide (CID 169032019) is N-(3-cyanooxetan-3-yl)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide.
What is the SMILES notation for N-(3-cyanooxetan-3-yl)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide?
The canonical SMILES for N-(3-cyanooxetan-3-yl)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide is Cc1ncc(Cn2c(=O)c3cc(S(=O)(=O)NC4(C#N)COC4)ccc3n(Cc3sc(C)nc3C)c2=O)s1.
What is the InChIKey of N-(3-cyanooxetan-3-yl)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide?
The InChIKey is VDMFPMDBRRGSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O5S3/c1-13-20(36-15(3)26-13)9-28-19-5-4-17(37(32,33)27-23(10-24)11-34-12-23)6-18(19)21(30)29(22(28)31)8-16-7-25-14(2)35-16/h4-7,27H,8-9,11-12H2,1-3H3.
What are the key properties of N-(3-cyanooxetan-3-yl)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide?
N-(3-cyanooxetan-3-yl)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide has a molecular weight of 558.67 g/mol, XLogP of 1.67, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanooxetan-3-yl)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide is sourced from PubChem (CID 169032019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).