1-(1,1-dioxothiolan-3-yl)-5-propan-2-yl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide

C18H24N4O3S2 — CID 20997420

IUPAC1-(1,1-dioxothiolan-3-yl)-5-propan-2-yl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide
SMILESCC(C)c1cc(C(=O)Nc2nc3c(s2)CCCC3)nn1C1CCS(=O)(=O)C1
InChIInChI=1S/C18H24N4O3S2/c1-11(2)15-9-14(21-22(15)12-7-8-27(24,25)10-12)17(23)20-18-19-13-5-3-4-6-16(13)26-18/h9,11-12H,3-8,10H2,1-2H3,(H,19,20,23)
InChIKeyZGQOONOSJULIOX-UHFFFAOYSA-N
MW408.55 g/mol
LogP2.95
Rot. Bonds4

About 1-(1,1-dioxothiolan-3-yl)-5-propan-2-yl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide

1-(1,1-dioxothiolan-3-yl)-5-propan-2-yl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide (PubChem CID 20997420) has the molecular formula C18H24N4O3S2 and a molecular weight of 408.55 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-5-propan-2-yl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-5-propan-2-yl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide
PubChem CID20997420
Molecular FormulaC18H24N4O3S2
Molecular Weight408.55 g/mol
Exact Mass408.13
IUPAC Name1-(1,1-dioxothiolan-3-yl)-5-propan-2-yl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide
SMILESCC(C)c1cc(C(=O)Nc2nc3c(s2)CCCC3)nn1C1CCS(=O)(=O)C1
InChIInChI=1S/C18H24N4O3S2/c1-11(2)15-9-14(21-22(15)12-7-8-27(24,25)10-12)17(23)20-18-19-13-5-3-4-6-16(13)26-18/h9,11-12H,3-8,10H2,1-2H3,(H,19,20,23)
InChIKeyZGQOONOSJULIOX-UHFFFAOYSA-N
XLogP2.95
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-5-propan-2-yl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-5-propan-2-yl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide (CID 20997420) is 1-(1,1-dioxothiolan-3-yl)-5-propan-2-yl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-5-propan-2-yl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-5-propan-2-yl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide is CC(C)c1cc(C(=O)Nc2nc3c(s2)CCCC3)nn1C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-5-propan-2-yl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide?
The InChIKey is ZGQOONOSJULIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3S2/c1-11(2)15-9-14(21-22(15)12-7-8-27(24,25)10-12)17(23)20-18-19-13-5-3-4-6-16(13)26-18/h9,11-12H,3-8,10H2,1-2H3,(H,19,20,23).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-5-propan-2-yl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide?
1-(1,1-dioxothiolan-3-yl)-5-propan-2-yl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide has a molecular weight of 408.55 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-5-propan-2-yl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide is sourced from PubChem (CID 20997420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).