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

C22H25N7O4S2 — CID 121398202

IUPAC1-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(1-methylcyclopropyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
SMILESCc1cc(Cn2c(=O)n(Cc3nnc(C)s3)c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc32)n(C)n1
InChIInChI=1S/C22H25N7O4S2/c1-13-9-15(27(4)25-13)11-28-18-6-5-16(35(32,33)26-22(3)7-8-22)10-17(18)20(30)29(21(28)31)12-19-24-23-14(2)34-19/h5-6,9-10,26H,7-8,11-12H2,1-4H3
InChIKeyNEBXSPXALDDNCB-UHFFFAOYSA-N
MW515.62 g/mol
LogP1.29
Rot. Bonds7

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

1-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(1-methylcyclopropyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide (PubChem CID 121398202) has the molecular formula C22H25N7O4S2 and a molecular weight of 515.62 g/mol. Its IUPAC name is 1-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(1-methylcyclopropyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide.

Molecular Properties

Compound Name1-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(1-methylcyclopropyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
PubChem CID121398202
Molecular FormulaC22H25N7O4S2
Molecular Weight515.62 g/mol
Exact Mass515.14
IUPAC Name1-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(1-methylcyclopropyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
SMILESCc1cc(Cn2c(=O)n(Cc3nnc(C)s3)c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc32)n(C)n1
InChIInChI=1S/C22H25N7O4S2/c1-13-9-15(27(4)25-13)11-28-18-6-5-16(35(32,33)26-22(3)7-8-22)10-17(18)20(30)29(21(28)31)12-19-24-23-14(2)34-19/h5-6,9-10,26H,7-8,11-12H2,1-4H3
InChIKeyNEBXSPXALDDNCB-UHFFFAOYSA-N
XLogP1.29
TPSA133.77 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.62
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(1-methylcyclopropyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide?
The IUPAC name of 1-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(1-methylcyclopropyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide (CID 121398202) is 1-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(1-methylcyclopropyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide.
What is the SMILES notation for 1-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(1-methylcyclopropyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide?
The canonical SMILES for 1-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(1-methylcyclopropyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide is Cc1cc(Cn2c(=O)n(Cc3nnc(C)s3)c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc32)n(C)n1.
What is the InChIKey of 1-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(1-methylcyclopropyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide?
The InChIKey is NEBXSPXALDDNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O4S2/c1-13-9-15(27(4)25-13)11-28-18-6-5-16(35(32,33)26-22(3)7-8-22)10-17(18)20(30)29(21(28)31)12-19-24-23-14(2)34-19/h5-6,9-10,26H,7-8,11-12H2,1-4H3.
What are the key properties of 1-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(1-methylcyclopropyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide?
1-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(1-methylcyclopropyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide has a molecular weight of 515.62 g/mol, XLogP of 1.29, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(1-methylcyclopropyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide is sourced from PubChem (CID 121398202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).