N-[6-[6-(tert-butylamino)pyridine-3-carbonyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]acetamide

C19H22N4O3S — CID 123837792

IUPACN-[6-[6-(tert-butylamino)pyridine-3-carbonyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2c(s1)C(=O)C(C(=O)c1ccc(NC(C)(C)C)nc1)CC2
InChIInChI=1S/C19H22N4O3S/c1-10(24)21-18-22-13-7-6-12(16(26)17(13)27-18)15(25)11-5-8-14(20-9-11)23-19(2,3)4/h5,8-9,12H,6-7H2,1-4H3,(H,20,23)(H,21,22,24)
InChIKeyWFZYBEDPBUJMOG-UHFFFAOYSA-N
MW386.48 g/mol
LogP3.33
Rot. Bonds4

About N-[6-[6-(tert-butylamino)pyridine-3-carbonyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]acetamide

N-[6-[6-(tert-butylamino)pyridine-3-carbonyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]acetamide (PubChem CID 123837792) has the molecular formula C19H22N4O3S and a molecular weight of 386.48 g/mol. Its IUPAC name is N-[6-[6-(tert-butylamino)pyridine-3-carbonyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[6-[6-(tert-butylamino)pyridine-3-carbonyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]acetamide
PubChem CID123837792
Molecular FormulaC19H22N4O3S
Molecular Weight386.48 g/mol
Exact Mass386.14
IUPAC NameN-[6-[6-(tert-butylamino)pyridine-3-carbonyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2c(s1)C(=O)C(C(=O)c1ccc(NC(C)(C)C)nc1)CC2
InChIInChI=1S/C19H22N4O3S/c1-10(24)21-18-22-13-7-6-12(16(26)17(13)27-18)15(25)11-5-8-14(20-9-11)23-19(2,3)4/h5,8-9,12H,6-7H2,1-4H3,(H,20,23)(H,21,22,24)
InChIKeyWFZYBEDPBUJMOG-UHFFFAOYSA-N
XLogP3.33
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(cyclopropylamino)-6-[6-(methylamino)pyridine-3-carbonyl]-5,6-dihydro-4H-1,3-benzothiazol-7-one
CID 90838112
N-[(6R)-7-oxo-6-(pyrimidine-5-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]acetamide
CID 99647141
N-[7-oxo-6-(quinoline-3-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]acetamide
CID 123335760
N-[6-(6-methylpyridine-3-carbonyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]propanamide
CID 123746108
1-[2-(dimethylamino)ethyl]-3-[6-[6-(ethylamino)pyridine-3-carbonyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]urea
CID 91292471
2-acetamido-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-6-carboxylic acid;ethene
CID 159958847
N-[(6R)-6-(3-nitrobenzoyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]acetamide
CID 99647166
3-[7-[6-(dimethylamino)pyridine-3-carbonyl]-8-oxo-4,5,6,7-tetrahydrocyclohepta[d][1,3]thiazol-2-yl]-1,1-dimethylurea
CID 58256752
S-ethyl N-[7-oxo-6-(pyridine-3-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]carbamothioate
CID 59255904
O-ethyl N-[7-oxo-6-(pyridine-3-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]carbamothioate
CID 91396536
O-ethyl N-[7-oxo-6-(pyrimidine-5-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]carbamothioate
CID 91519296
N-[6-[(6-amino-3-pyridinyl)-hydroxymethylidene]-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]acetamide
CID 173485327

Frequently Asked Questions

What is the IUPAC name of N-[6-[6-(tert-butylamino)pyridine-3-carbonyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[6-[6-(tert-butylamino)pyridine-3-carbonyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]acetamide (CID 123837792) is N-[6-[6-(tert-butylamino)pyridine-3-carbonyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[6-[6-(tert-butylamino)pyridine-3-carbonyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[6-[6-(tert-butylamino)pyridine-3-carbonyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]acetamide is CC(=O)Nc1nc2c(s1)C(=O)C(C(=O)c1ccc(NC(C)(C)C)nc1)CC2.
What is the InChIKey of N-[6-[6-(tert-butylamino)pyridine-3-carbonyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is WFZYBEDPBUJMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3S/c1-10(24)21-18-22-13-7-6-12(16(26)17(13)27-18)15(25)11-5-8-14(20-9-11)23-19(2,3)4/h5,8-9,12H,6-7H2,1-4H3,(H,20,23)(H,21,22,24).
What are the key properties of N-[6-[6-(tert-butylamino)pyridine-3-carbonyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]acetamide?
N-[6-[6-(tert-butylamino)pyridine-3-carbonyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 386.48 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[6-(tert-butylamino)pyridine-3-carbonyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 123837792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).