N-(6-methyl-1,3-benzothiazol-2-yl)-2-(5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-2-yl)acetamide

C18H20N4OS — CID 5309307

IUPACN-(6-methyl-1,3-benzothiazol-2-yl)-2-(5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-2-yl)acetamide
SMILESCc1ccc2nc(NC(=O)Cn3cc4c(n3)CCCCC4)sc2c1
InChIInChI=1S/C18H20N4OS/c1-12-7-8-15-16(9-12)24-18(19-15)20-17(23)11-22-10-13-5-3-2-4-6-14(13)21-22/h7-10H,2-6,11H2,1H3,(H,19,20,23)
InChIKeyYFILQGOSMMYHAX-UHFFFAOYSA-N
MW340.45 g/mol
LogP3.71
Rot. Bonds3

About N-(6-methyl-1,3-benzothiazol-2-yl)-2-(5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-2-yl)acetamide

N-(6-methyl-1,3-benzothiazol-2-yl)-2-(5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-2-yl)acetamide (PubChem CID 5309307) has the molecular formula C18H20N4OS and a molecular weight of 340.45 g/mol. Its IUPAC name is N-(6-methyl-1,3-benzothiazol-2-yl)-2-(5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-2-yl)acetamide.

Molecular Properties

Compound NameN-(6-methyl-1,3-benzothiazol-2-yl)-2-(5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-2-yl)acetamide
PubChem CID5309307
Molecular FormulaC18H20N4OS
Molecular Weight340.45 g/mol
Exact Mass340.14
IUPAC NameN-(6-methyl-1,3-benzothiazol-2-yl)-2-(5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-2-yl)acetamide
SMILESCc1ccc2nc(NC(=O)Cn3cc4c(n3)CCCCC4)sc2c1
InChIInChI=1S/C18H20N4OS/c1-12-7-8-15-16(9-12)24-18(19-15)20-17(23)11-22-10-13-5-3-2-4-6-14(13)21-22/h7-10H,2-6,11H2,1H3,(H,19,20,23)
InChIKeyYFILQGOSMMYHAX-UHFFFAOYSA-N
XLogP3.71
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1s,2s)-2-{4-[(Dimethylamino)methyl]phenyl}-N-[6-(1h-Pyrazol-4-Yl)-1,3-Benzothiazol-2-Yl]cyclopropanecarboxamide
CID 71777717
2-[4-[(dimethylamino)methyl]phenyl]-N-[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
CID 76309810
N-(6-(2-benzylpyrimidin-4-yl)benzo[d]thiazol-2-yl)acetamide
CID 25182146
N-(6-(2-(3-Methylphenylthio)pyrimidin-4-yl)benzo[d]thiazol-2-yl)acetamide
CID 25182710
N-(6-(2-(Benzylamino)pyrimidin-4-yl)benzo[d]thiazol-2-yl)acetamide
CID 25183032
N-(6-(4-amino-1-cyclopentyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)benzo[d]thiazol-2-yl)acetamide
CID 44225402
N-(6-(2-(2-phenylpropan-2-ylamino)pyrimidin-4-yl)benzo[d]thiazol-2-yl)acetamide
CID 51357948
N-[6-(2-aminopyrimidin-5-yl)-1,3-benzothiazol-2-yl]acetamide
CID 59251938
US10669246, Example 95
CID 138504601
US10669246, Example 73
CID 138504739
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 2550594
2-(4-propan-2-yl-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)-N-(1,3-thiazol-2-yl)acetamide
CID 5308269

Frequently Asked Questions

What is the IUPAC name of N-(6-methyl-1,3-benzothiazol-2-yl)-2-(5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-2-yl)acetamide?
The IUPAC name of N-(6-methyl-1,3-benzothiazol-2-yl)-2-(5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-2-yl)acetamide (CID 5309307) is N-(6-methyl-1,3-benzothiazol-2-yl)-2-(5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-2-yl)acetamide.
What is the SMILES notation for N-(6-methyl-1,3-benzothiazol-2-yl)-2-(5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-2-yl)acetamide?
The canonical SMILES for N-(6-methyl-1,3-benzothiazol-2-yl)-2-(5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-2-yl)acetamide is Cc1ccc2nc(NC(=O)Cn3cc4c(n3)CCCCC4)sc2c1.
What is the InChIKey of N-(6-methyl-1,3-benzothiazol-2-yl)-2-(5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-2-yl)acetamide?
The InChIKey is YFILQGOSMMYHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4OS/c1-12-7-8-15-16(9-12)24-18(19-15)20-17(23)11-22-10-13-5-3-2-4-6-14(13)21-22/h7-10H,2-6,11H2,1H3,(H,19,20,23).
What are the key properties of N-(6-methyl-1,3-benzothiazol-2-yl)-2-(5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-2-yl)acetamide?
N-(6-methyl-1,3-benzothiazol-2-yl)-2-(5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-2-yl)acetamide has a molecular weight of 340.45 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methyl-1,3-benzothiazol-2-yl)-2-(5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-2-yl)acetamide is sourced from PubChem (CID 5309307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).