3-tert-butyl-1-methyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-5-carboxamide

C17H24N4OS — CID 655874

IUPAC3-tert-butyl-1-methyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-5-carboxamide
SMILESCC1CCc2nc(NC(=O)c3cc(C(C)(C)C)nn3C)sc2C1
InChIInChI=1S/C17H24N4OS/c1-10-6-7-11-13(8-10)23-16(18-11)19-15(22)12-9-14(17(2,3)4)20-21(12)5/h9-10H,6-8H2,1-5H3,(H,18,19,22)
InChIKeyZZOIFERGJYHIFJ-UHFFFAOYSA-N
MW332.47 g/mol
LogP3.55
Rot. Bonds2

About 3-tert-butyl-1-methyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-5-carboxamide

3-tert-butyl-1-methyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-5-carboxamide (PubChem CID 655874) has the molecular formula C17H24N4OS and a molecular weight of 332.47 g/mol. Its IUPAC name is 3-tert-butyl-1-methyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-1-methyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-5-carboxamide
PubChem CID655874
Molecular FormulaC17H24N4OS
Molecular Weight332.47 g/mol
Exact Mass332.17
IUPAC Name3-tert-butyl-1-methyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-5-carboxamide
SMILESCC1CCc2nc(NC(=O)c3cc(C(C)(C)C)nn3C)sc2C1
InChIInChI=1S/C17H24N4OS/c1-10-6-7-11-13(8-10)23-16(18-11)19-15(22)12-9-14(17(2,3)4)20-21(12)5/h9-10H,6-8H2,1-5H3,(H,18,19,22)
InChIKeyZZOIFERGJYHIFJ-UHFFFAOYSA-N
XLogP3.55
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(aminomethyl)thiazol-2-yl]-2-benzyl-5-tert-butyl-pyrazole-3-carboxamide
CID 56643478
1-benzyl-3-tert-butyl-N-[4-(methylaminomethyl)-1,3-thiazol-2-yl]pyrazole-5-carboxamide
CID 56649051
3-tert-butyl-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1-methylpyrazole-5-carboxamide
CID 654029
N-[4-(1-amino-3-methylbutyl)-1,3-thiazol-2-yl]-1-benzyl-3-tert-butylpyrazole-5-carboxamide
CID 46942741
N-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-1-benzyl-3-tert-butylpyrazole-5-carboxamide
CID 49786605
1-benzyl-3-tert-butyl-N-(4-methyl-1,3-thiazol-2-yl)pyrazole-5-carboxamide
CID 56648967
1-benzyl-3-tert-butyl-N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]pyrazole-5-carboxamide
CID 56649050
N-[4-(1-amino-2-methylpropyl)-1,3-thiazol-2-yl]-1-benzyl-3-tert-butylpyrazole-5-carboxamide
CID 155560481
N-[4-(aminomethyl)-1,3-thiazol-2-yl]-3-tert-butyl-1-methylpyrazole-5-carboxamide
CID 56649132
1-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide
CID 25284653
1-methyl-N-(6-methyl-4,5,6,7-tetrahydrobenzo[d]thiazol-2-yl)-1H-pyrazole-5-carboxamide
CID 17168212
N-(4-tert-butyl-1,3-thiazol-2-yl)-1-ethyl-3-methyl-1H-pyrazole-5-carboxamide
CID 25854624

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-methyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-1-methyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-5-carboxamide (CID 655874) is 3-tert-butyl-1-methyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-1-methyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-1-methyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-5-carboxamide is CC1CCc2nc(NC(=O)c3cc(C(C)(C)C)nn3C)sc2C1.
What is the InChIKey of 3-tert-butyl-1-methyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-5-carboxamide?
The InChIKey is ZZOIFERGJYHIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4OS/c1-10-6-7-11-13(8-10)23-16(18-11)19-15(22)12-9-14(17(2,3)4)20-21(12)5/h9-10H,6-8H2,1-5H3,(H,18,19,22).
What are the key properties of 3-tert-butyl-1-methyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-5-carboxamide?
3-tert-butyl-1-methyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-5-carboxamide has a molecular weight of 332.47 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-methyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-5-carboxamide is sourced from PubChem (CID 655874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).