N-(2-acetamido-1,3-benzothiazol-6-yl)-1-tert-butyl-5-propan-2-ylpyrazole-3-carboxamide

C20H25N5O2S — CID 55970236

IUPACN-(2-acetamido-1,3-benzothiazol-6-yl)-1-tert-butyl-5-propan-2-ylpyrazole-3-carboxamide
SMILESCC(=O)Nc1nc2ccc(NC(=O)c3cc(C(C)C)n(C(C)(C)C)n3)cc2s1
InChIInChI=1S/C20H25N5O2S/c1-11(2)16-10-15(24-25(16)20(4,5)6)18(27)22-13-7-8-14-17(9-13)28-19(23-14)21-12(3)26/h7-11H,1-6H3,(H,22,27)(H,21,23,26)
InChIKeyLBHFHRXCFCYZFP-UHFFFAOYSA-N
MW399.52 g/mol
LogP4.58
Rot. Bonds4

About N-(2-acetamido-1,3-benzothiazol-6-yl)-1-tert-butyl-5-propan-2-ylpyrazole-3-carboxamide

N-(2-acetamido-1,3-benzothiazol-6-yl)-1-tert-butyl-5-propan-2-ylpyrazole-3-carboxamide (PubChem CID 55970236) has the molecular formula C20H25N5O2S and a molecular weight of 399.52 g/mol. Its IUPAC name is N-(2-acetamido-1,3-benzothiazol-6-yl)-1-tert-butyl-5-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(2-acetamido-1,3-benzothiazol-6-yl)-1-tert-butyl-5-propan-2-ylpyrazole-3-carboxamide
PubChem CID55970236
Molecular FormulaC20H25N5O2S
Molecular Weight399.52 g/mol
Exact Mass399.17
IUPAC NameN-(2-acetamido-1,3-benzothiazol-6-yl)-1-tert-butyl-5-propan-2-ylpyrazole-3-carboxamide
SMILESCC(=O)Nc1nc2ccc(NC(=O)c3cc(C(C)C)n(C(C)(C)C)n3)cc2s1
InChIInChI=1S/C20H25N5O2S/c1-11(2)16-10-15(24-25(16)20(4,5)6)18(27)22-13-7-8-14-17(9-13)28-19(23-14)21-12(3)26/h7-11H,1-6H3,(H,22,27)(H,21,23,26)
InChIKeyLBHFHRXCFCYZFP-UHFFFAOYSA-N
XLogP4.58
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-acetamido-1,3-benzothiazol-6-yl)-2-methylpropanamide
CID 46290994
N-(2-acetamido-1,3-benzothiazol-6-yl)-1-tert-butylpyrazole-4-carboxamide
CID 51123617
N-(2-acetamido-1,3-benzothiazol-6-yl)-1-methyl-4-nitropyrazole-3-carboxamide
CID 5068246
N-(2-acetamido-1,3-benzothiazol-6-yl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 51090475
N-(2-acetamido-1,3-benzothiazol-6-yl)-5-chloro-2-fluorobenzamide
CID 55769791
N-[4-(2-amino-2-oxoethoxy)phenyl]-1-tert-butyl-5-propan-2-ylpyrazole-3-carboxamide
CID 55774633
(2S)-N-(6-acetamido-1,3-benzothiazol-2-yl)-2-amino-3-methylbutanamide;hydrochloride
CID 119277664
N-(2-acetamido-1,3-benzothiazol-6-yl)-5-bromothiophene-2-carboxamide
CID 55769726
N-(2-acetamido-1,3-benzothiazol-6-yl)-3,4,5-trimethoxybenzamide
CID 1120822
N-(2-acetamido-1,3-benzothiazol-6-yl)-3-chloro-1-benzothiophene-2-carboxamide
CID 1010853
N-(2-acetamido-1,3-benzothiazol-6-yl)-2-methylquinoline-4-carboxamide
CID 60557428
N-(2-acetamido-1,3-benzothiazol-6-yl)-3-methoxy-4-propan-2-yloxybenzamide
CID 55768753

Frequently Asked Questions

What is the IUPAC name of N-(2-acetamido-1,3-benzothiazol-6-yl)-1-tert-butyl-5-propan-2-ylpyrazole-3-carboxamide?
The IUPAC name of N-(2-acetamido-1,3-benzothiazol-6-yl)-1-tert-butyl-5-propan-2-ylpyrazole-3-carboxamide (CID 55970236) is N-(2-acetamido-1,3-benzothiazol-6-yl)-1-tert-butyl-5-propan-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for N-(2-acetamido-1,3-benzothiazol-6-yl)-1-tert-butyl-5-propan-2-ylpyrazole-3-carboxamide?
The canonical SMILES for N-(2-acetamido-1,3-benzothiazol-6-yl)-1-tert-butyl-5-propan-2-ylpyrazole-3-carboxamide is CC(=O)Nc1nc2ccc(NC(=O)c3cc(C(C)C)n(C(C)(C)C)n3)cc2s1.
What is the InChIKey of N-(2-acetamido-1,3-benzothiazol-6-yl)-1-tert-butyl-5-propan-2-ylpyrazole-3-carboxamide?
The InChIKey is LBHFHRXCFCYZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2S/c1-11(2)16-10-15(24-25(16)20(4,5)6)18(27)22-13-7-8-14-17(9-13)28-19(23-14)21-12(3)26/h7-11H,1-6H3,(H,22,27)(H,21,23,26).
What are the key properties of N-(2-acetamido-1,3-benzothiazol-6-yl)-1-tert-butyl-5-propan-2-ylpyrazole-3-carboxamide?
N-(2-acetamido-1,3-benzothiazol-6-yl)-1-tert-butyl-5-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 399.52 g/mol, XLogP of 4.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamido-1,3-benzothiazol-6-yl)-1-tert-butyl-5-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 55970236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).