N-[1-(fluoromethyl)cyclopropyl]-1-methyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide

C17H18FN5O4S2 — CID 121404644

IUPACN-[1-(fluoromethyl)cyclopropyl]-1-methyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
SMILESCc1nnc(Cn2c(=O)c3cc(S(=O)(=O)NC4(CF)CC4)ccc3n(C)c2=O)s1
InChIInChI=1S/C17H18FN5O4S2/c1-10-19-20-14(28-10)8-23-15(24)12-7-11(3-4-13(12)22(2)16(23)25)29(26,27)21-17(9-18)5-6-17/h3-4,7,21H,5-6,8-9H2,1-2H3
InChIKeyVOUHINRDIDXMIS-UHFFFAOYSA-N
MW439.49 g/mol
LogP0.69
Rot. Bonds6

About N-[1-(fluoromethyl)cyclopropyl]-1-methyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide

N-[1-(fluoromethyl)cyclopropyl]-1-methyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide (PubChem CID 121404644) has the molecular formula C17H18FN5O4S2 and a molecular weight of 439.49 g/mol. Its IUPAC name is N-[1-(fluoromethyl)cyclopropyl]-1-methyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide.

Molecular Properties

Compound NameN-[1-(fluoromethyl)cyclopropyl]-1-methyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
PubChem CID121404644
Molecular FormulaC17H18FN5O4S2
Molecular Weight439.49 g/mol
Exact Mass439.08
IUPAC NameN-[1-(fluoromethyl)cyclopropyl]-1-methyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
SMILESCc1nnc(Cn2c(=O)c3cc(S(=O)(=O)NC4(CF)CC4)ccc3n(C)c2=O)s1
InChIInChI=1S/C17H18FN5O4S2/c1-10-19-20-14(28-10)8-23-15(24)12-7-11(3-4-13(12)22(2)16(23)25)29(26,27)21-17(9-18)5-6-17/h3-4,7,21H,5-6,8-9H2,1-2H3
InChIKeyVOUHINRDIDXMIS-UHFFFAOYSA-N
XLogP0.69
TPSA115.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[1-(fluoromethyl)cyclopropyl]-3-(2-hydrazinylethyl)-1-methyl-2,4-dioxoquinazoline-6-sulfonamide
CID 134183136
1-methyl-N-(1-methylcyclopropyl)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 134169692
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
6-[[1-(fluoromethyl)cyclopropyl]methylsulfonyl]-3-[(1-methylpyrazol-4-yl)methyl]-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]quinazoline-2,4-dione
CID 157097398
N-[1-(fluoromethyl)cyclopropyl]-1-(3-methoxypropyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxobenzimidazole-5-sulfonamide
CID 121415878
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
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-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398699
N-[1-(fluoromethyl)cyclopropyl]-1-(3-methylbutyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398622
1-methyl-N-(1-methylcyclopropyl)-3-[(5-methyl-3-pyridinyl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121404626
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 121398113
1-[2-(diethylamino)ethyl]-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398226

Frequently Asked Questions

What is the IUPAC name of N-[1-(fluoromethyl)cyclopropyl]-1-methyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide?
The IUPAC name of N-[1-(fluoromethyl)cyclopropyl]-1-methyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide (CID 121404644) is N-[1-(fluoromethyl)cyclopropyl]-1-methyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide.
What is the SMILES notation for N-[1-(fluoromethyl)cyclopropyl]-1-methyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide?
The canonical SMILES for N-[1-(fluoromethyl)cyclopropyl]-1-methyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide is Cc1nnc(Cn2c(=O)c3cc(S(=O)(=O)NC4(CF)CC4)ccc3n(C)c2=O)s1.
What is the InChIKey of N-[1-(fluoromethyl)cyclopropyl]-1-methyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide?
The InChIKey is VOUHINRDIDXMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5O4S2/c1-10-19-20-14(28-10)8-23-15(24)12-7-11(3-4-13(12)22(2)16(23)25)29(26,27)21-17(9-18)5-6-17/h3-4,7,21H,5-6,8-9H2,1-2H3.
What are the key properties of N-[1-(fluoromethyl)cyclopropyl]-1-methyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide?
N-[1-(fluoromethyl)cyclopropyl]-1-methyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide has a molecular weight of 439.49 g/mol, XLogP of 0.69, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(fluoromethyl)cyclopropyl]-1-methyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide is sourced from PubChem (CID 121404644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).