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

C18H22N4O3S2 — CID 21008541

IUPAC5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide
SMILESO=C(Nc1nc2c(s1)CCCC2)c1cc(C2CC2)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C18H22N4O3S2/c23-17(20-18-19-13-3-1-2-4-16(13)26-18)14-9-15(11-5-6-11)22(21-14)12-7-8-27(24,25)10-12/h9,11-12H,1-8,10H2,(H,19,20,23)
InChIKeyWMLQUOHJCKPLJM-UHFFFAOYSA-N
MW406.53 g/mol
LogP2.71
Rot. Bonds4

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

5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide (PubChem CID 21008541) has the molecular formula C18H22N4O3S2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide
PubChem CID21008541
Molecular FormulaC18H22N4O3S2
Molecular Weight406.53 g/mol
Exact Mass406.11
IUPAC Name5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide
SMILESO=C(Nc1nc2c(s1)CCCC2)c1cc(C2CC2)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C18H22N4O3S2/c23-17(20-18-19-13-3-1-2-4-16(13)26-18)14-9-15(11-5-6-11)22(21-14)12-7-8-27(24,25)10-12/h9,11-12H,1-8,10H2,(H,19,20,23)
InChIKeyWMLQUOHJCKPLJM-UHFFFAOYSA-N
XLogP2.71
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide?
The IUPAC name of 5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide (CID 21008541) is 5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide.
What is the SMILES notation for 5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide?
The canonical SMILES for 5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide is O=C(Nc1nc2c(s1)CCCC2)c1cc(C2CC2)n(C2CCS(=O)(=O)C2)n1.
What is the InChIKey of 5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide?
The InChIKey is WMLQUOHJCKPLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S2/c23-17(20-18-19-13-3-1-2-4-16(13)26-18)14-9-15(11-5-6-11)22(21-14)12-7-8-27(24,25)10-12/h9,11-12H,1-8,10H2,(H,19,20,23).
What are the key properties of 5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide?
5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide has a molecular weight of 406.53 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide is sourced from PubChem (CID 21008541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).