4-(azetidine-1-carbonyl)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-methylpyrazole-5-carboxamide

C18H19N5O2S — CID 71288649

IUPAC4-(azetidine-1-carbonyl)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-methylpyrazole-5-carboxamide
SMILESCn1ncc(C(=O)N2CCC2)c1C(=O)NCCc1nc2ccccc2s1
InChIInChI=1S/C18H19N5O2S/c1-22-16(12(11-20-22)18(25)23-9-4-10-23)17(24)19-8-7-15-21-13-5-2-3-6-14(13)26-15/h2-3,5-6,11H,4,7-10H2,1H3,(H,19,24)
InChIKeyVMGMXJGJSYTSCA-UHFFFAOYSA-N
MW369.45 g/mol
LogP1.85
Rot. Bonds5

About 4-(azetidine-1-carbonyl)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-methylpyrazole-5-carboxamide

4-(azetidine-1-carbonyl)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-methylpyrazole-5-carboxamide (PubChem CID 71288649) has the molecular formula C18H19N5O2S and a molecular weight of 369.45 g/mol. Its IUPAC name is 4-(azetidine-1-carbonyl)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-(azetidine-1-carbonyl)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-methylpyrazole-5-carboxamide
PubChem CID71288649
Molecular FormulaC18H19N5O2S
Molecular Weight369.45 g/mol
Exact Mass369.13
IUPAC Name4-(azetidine-1-carbonyl)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-methylpyrazole-5-carboxamide
SMILESCn1ncc(C(=O)N2CCC2)c1C(=O)NCCc1nc2ccccc2s1
InChIInChI=1S/C18H19N5O2S/c1-22-16(12(11-20-22)18(25)23-9-4-10-23)17(24)19-8-7-15-21-13-5-2-3-6-14(13)26-15/h2-3,5-6,11H,4,7-10H2,1H3,(H,19,24)
InChIKeyVMGMXJGJSYTSCA-UHFFFAOYSA-N
XLogP1.85
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(azetidine-1-carbonyl)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-methylpyrazole-5-carboxamide?
The IUPAC name of 4-(azetidine-1-carbonyl)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-methylpyrazole-5-carboxamide (CID 71288649) is 4-(azetidine-1-carbonyl)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 4-(azetidine-1-carbonyl)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 4-(azetidine-1-carbonyl)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-methylpyrazole-5-carboxamide is Cn1ncc(C(=O)N2CCC2)c1C(=O)NCCc1nc2ccccc2s1.
What is the InChIKey of 4-(azetidine-1-carbonyl)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-methylpyrazole-5-carboxamide?
The InChIKey is VMGMXJGJSYTSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2S/c1-22-16(12(11-20-22)18(25)23-9-4-10-23)17(24)19-8-7-15-21-13-5-2-3-6-14(13)26-15/h2-3,5-6,11H,4,7-10H2,1H3,(H,19,24).
What are the key properties of 4-(azetidine-1-carbonyl)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-methylpyrazole-5-carboxamide?
4-(azetidine-1-carbonyl)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-methylpyrazole-5-carboxamide has a molecular weight of 369.45 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azetidine-1-carbonyl)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 71288649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).