N-[1-ethyl-3-[6-(methylamino)-3-pyridinyl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide

C18H20N6OS — CID 87688819

IUPACN-[1-ethyl-3-[6-(methylamino)-3-pyridinyl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
SMILESCCn1nc(-c2ccc(NC)nc2)c2c1-c1sc(NC(C)=O)nc1CC2
InChIInChI=1S/C18H20N6OS/c1-4-24-16-12(15(23-24)11-5-8-14(19-3)20-9-11)6-7-13-17(16)26-18(22-13)21-10(2)25/h5,8-9H,4,6-7H2,1-3H3,(H,19,20)(H,21,22,25)
InChIKeyMQKMCXCZXFUMBE-UHFFFAOYSA-N
MW368.47 g/mol
LogP3.19
Rot. Bonds4

About N-[1-ethyl-3-[6-(methylamino)-3-pyridinyl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide

N-[1-ethyl-3-[6-(methylamino)-3-pyridinyl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide (PubChem CID 87688819) has the molecular formula C18H20N6OS and a molecular weight of 368.47 g/mol. Its IUPAC name is N-[1-ethyl-3-[6-(methylamino)-3-pyridinyl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide.

Molecular Properties

Compound NameN-[1-ethyl-3-[6-(methylamino)-3-pyridinyl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
PubChem CID87688819
Molecular FormulaC18H20N6OS
Molecular Weight368.47 g/mol
Exact Mass368.14
IUPAC NameN-[1-ethyl-3-[6-(methylamino)-3-pyridinyl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
SMILESCCn1nc(-c2ccc(NC)nc2)c2c1-c1sc(NC(C)=O)nc1CC2
InChIInChI=1S/C18H20N6OS/c1-4-24-16-12(15(23-24)11-5-8-14(19-3)20-9-11)6-7-13-17(16)26-18(22-13)21-10(2)25/h5,8-9H,4,6-7H2,1-3H3,(H,19,20)(H,21,22,25)
InChIKeyMQKMCXCZXFUMBE-UHFFFAOYSA-N
XLogP3.19
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-ethyl-3-[6-(methylamino)-3-pyridinyl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
The IUPAC name of N-[1-ethyl-3-[6-(methylamino)-3-pyridinyl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide (CID 87688819) is N-[1-ethyl-3-[6-(methylamino)-3-pyridinyl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide.
What is the SMILES notation for N-[1-ethyl-3-[6-(methylamino)-3-pyridinyl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
The canonical SMILES for N-[1-ethyl-3-[6-(methylamino)-3-pyridinyl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide is CCn1nc(-c2ccc(NC)nc2)c2c1-c1sc(NC(C)=O)nc1CC2.
What is the InChIKey of N-[1-ethyl-3-[6-(methylamino)-3-pyridinyl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
The InChIKey is MQKMCXCZXFUMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6OS/c1-4-24-16-12(15(23-24)11-5-8-14(19-3)20-9-11)6-7-13-17(16)26-18(22-13)21-10(2)25/h5,8-9H,4,6-7H2,1-3H3,(H,19,20)(H,21,22,25).
What are the key properties of N-[1-ethyl-3-[6-(methylamino)-3-pyridinyl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
N-[1-ethyl-3-[6-(methylamino)-3-pyridinyl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide has a molecular weight of 368.47 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-ethyl-3-[6-(methylamino)-3-pyridinyl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide is sourced from PubChem (CID 87688819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).