N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H-pyrazole-4-carboxamide

C13H16N4OS — CID 122144804

IUPACN-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H-pyrazole-4-carboxamide
SMILESCN(Cc1nc2c(s1)CCCC2)C(=O)c1cn[nH]c1
InChIInChI=1S/C13H16N4OS/c1-17(13(18)9-6-14-15-7-9)8-12-16-10-4-2-3-5-11(10)19-12/h6-7H,2-5,8H2,1H3,(H,14,15)
InChIKeyZOHNNVLVHBCOKO-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.02
Rot. Bonds3

About N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H-pyrazole-4-carboxamide

N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H-pyrazole-4-carboxamide (PubChem CID 122144804) has the molecular formula C13H16N4OS and a molecular weight of 276.36 g/mol. Its IUPAC name is N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H-pyrazole-4-carboxamide
PubChem CID122144804
Molecular FormulaC13H16N4OS
Molecular Weight276.36 g/mol
Exact Mass276.10
IUPAC NameN-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H-pyrazole-4-carboxamide
SMILESCN(Cc1nc2c(s1)CCCC2)C(=O)c1cn[nH]c1
InChIInChI=1S/C13H16N4OS/c1-17(13(18)9-6-14-15-7-9)8-12-16-10-4-2-3-5-11(10)19-12/h6-7H,2-5,8H2,1H3,(H,14,15)
InChIKeyZOHNNVLVHBCOKO-UHFFFAOYSA-N
XLogP2.02
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1H-pyrazole-4-carboxamide
CID 60787815
2-(aminomethyl)-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119884791
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide
CID 119884783
(2R)-2-amino-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide;dihydrochloride
CID 119884776
N-methyl-2-(methylamino)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide;hydrochloride
CID 120704873
(2R)-2-(methanesulfonamido)-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide
CID 96787601
N,1-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)indazole-3-carboxamide
CID 135104076
2-(3,6-dioxo-1,2-dihydropyridazin-4-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide
CID 86283896
1-amino-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxamide;dihydrochloride
CID 119884799
N-methyl-2-(oxolan-2-ylmethoxy)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)benzamide
CID 126784780
1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3-(4,5,6,7-tetrahydro-1H-indazol-5-yl)urea
CID 126783388
N-methyl-1-[[(3S)-piperidin-3-yl]methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)triazole-4-carboxamide
CID 95119667

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H-pyrazole-4-carboxamide?
The IUPAC name of N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H-pyrazole-4-carboxamide (CID 122144804) is N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H-pyrazole-4-carboxamide is CN(Cc1nc2c(s1)CCCC2)C(=O)c1cn[nH]c1.
What is the InChIKey of N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H-pyrazole-4-carboxamide?
The InChIKey is ZOHNNVLVHBCOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS/c1-17(13(18)9-6-14-15-7-9)8-12-16-10-4-2-3-5-11(10)19-12/h6-7H,2-5,8H2,1H3,(H,14,15).
What are the key properties of N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H-pyrazole-4-carboxamide?
N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H-pyrazole-4-carboxamide has a molecular weight of 276.36 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 122144804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).