3-tert-butyl-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1-methylpyrazole-5-carboxamide

C18H24N4O2S — CID 654029

IUPAC3-tert-butyl-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1-methylpyrazole-5-carboxamide
SMILESCn1nc(C(C)(C)C)cc1C(=O)Nc1nc2c(s1)C(=O)CC(C)(C)C2
InChIInChI=1S/C18H24N4O2S/c1-17(2,3)13-7-11(22(6)21-13)15(24)20-16-19-10-8-18(4,5)9-12(23)14(10)25-16/h7H,8-9H2,1-6H3,(H,19,20,24)
InChIKeyZCWWZMMVFXIMRC-UHFFFAOYSA-N
MW360.48 g/mol
LogP3.58
Rot. Bonds2

About 3-tert-butyl-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1-methylpyrazole-5-carboxamide

3-tert-butyl-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1-methylpyrazole-5-carboxamide (PubChem CID 654029) has the molecular formula C18H24N4O2S and a molecular weight of 360.48 g/mol. Its IUPAC name is 3-tert-butyl-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1-methylpyrazole-5-carboxamide
PubChem CID654029
Molecular FormulaC18H24N4O2S
Molecular Weight360.48 g/mol
Exact Mass360.16
IUPAC Name3-tert-butyl-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1-methylpyrazole-5-carboxamide
SMILESCn1nc(C(C)(C)C)cc1C(=O)Nc1nc2c(s1)C(=O)CC(C)(C)C2
InChIInChI=1S/C18H24N4O2S/c1-17(2,3)13-7-11(22(6)21-13)15(24)20-16-19-10-8-18(4,5)9-12(23)14(10)25-16/h7H,8-9H2,1-6H3,(H,19,20,24)
InChIKeyZCWWZMMVFXIMRC-UHFFFAOYSA-N
XLogP3.58
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-tert-Butyl-2-methyl-2H-pyrazole-3-carboxylic acid (6-methyl-4,5,6,7-tetrahydro-benzothiazol-2-yl)-amide
CID 655874
N-[4-(aminomethyl)-1,3-thiazol-2-yl]-3-tert-butyl-1-methylpyrazole-5-carboxamide
CID 56649132
N-(5-acetyl-4-methylthiazol-2-yl)-1,5-dimethyl-1H-pyrazole-3-carboxamide
CID 16952132
N-(5-acetyl-4-methylthiazol-2-yl)-1,3-dimethyl-1H-pyrazole-5-carboxamide
CID 16952740
1-methyl-N-(6-methyl-4,5,6,7-tetrahydrobenzo[d]thiazol-2-yl)-1H-pyrazole-5-carboxamide
CID 17168212
N-(5-acetyl-4-phenylthiazol-2-yl)-1-ethyl-3-methyl-1H-pyrazole-5-carboxamide
CID 42111319
1-ethyl-3-methyl-N-(6-methyl-4,5,6,7-tetrahydrobenzo[d]thiazol-2-yl)-1H-pyrazole-5-carboxamide
CID 44116436
1,3-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-pyrazole-5-carboxamide
CID 16952691
2-[(3,5-Dimethyl-1H-pyrazol-1-ylmethyl)-amino]-5,5-dimethyl-5,6-dihydro-4H-benzothiazol-7-one
CID 592567
1-methyl-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 35525122
1-methyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 35525124
1-methyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 45153933

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1-methylpyrazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1-methylpyrazole-5-carboxamide (CID 654029) is 3-tert-butyl-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1-methylpyrazole-5-carboxamide is Cn1nc(C(C)(C)C)cc1C(=O)Nc1nc2c(s1)C(=O)CC(C)(C)C2.
What is the InChIKey of 3-tert-butyl-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1-methylpyrazole-5-carboxamide?
The InChIKey is ZCWWZMMVFXIMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2S/c1-17(2,3)13-7-11(22(6)21-13)15(24)20-16-19-10-8-18(4,5)9-12(23)14(10)25-16/h7H,8-9H2,1-6H3,(H,19,20,24).
What are the key properties of 3-tert-butyl-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1-methylpyrazole-5-carboxamide?
3-tert-butyl-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1-methylpyrazole-5-carboxamide has a molecular weight of 360.48 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 654029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).