N-(6-butyl-1,3-benzothiazol-2-yl)-1-methyl-2-oxoquinoline-4-carboxamide

C22H21N3O2S — CID 55756121

IUPACN-(6-butyl-1,3-benzothiazol-2-yl)-1-methyl-2-oxoquinoline-4-carboxamide
SMILESCCCCc1ccc2nc(NC(=O)c3cc(=O)n(C)c4ccccc34)sc2c1
InChIInChI=1S/C22H21N3O2S/c1-3-4-7-14-10-11-17-19(12-14)28-22(23-17)24-21(27)16-13-20(26)25(2)18-9-6-5-8-15(16)18/h5-6,8-13H,3-4,7H2,1-2H3,(H,23,24,27)
InChIKeyQVCLJPSNLMTEBQ-UHFFFAOYSA-N
MW391.50 g/mol
LogP4.74
Rot. Bonds5

About N-(6-butyl-1,3-benzothiazol-2-yl)-1-methyl-2-oxoquinoline-4-carboxamide

N-(6-butyl-1,3-benzothiazol-2-yl)-1-methyl-2-oxoquinoline-4-carboxamide (PubChem CID 55756121) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is N-(6-butyl-1,3-benzothiazol-2-yl)-1-methyl-2-oxoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(6-butyl-1,3-benzothiazol-2-yl)-1-methyl-2-oxoquinoline-4-carboxamide
PubChem CID55756121
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC NameN-(6-butyl-1,3-benzothiazol-2-yl)-1-methyl-2-oxoquinoline-4-carboxamide
SMILESCCCCc1ccc2nc(NC(=O)c3cc(=O)n(C)c4ccccc34)sc2c1
InChIInChI=1S/C22H21N3O2S/c1-3-4-7-14-10-11-17-19(12-14)28-22(23-17)24-21(27)16-13-20(26)25(2)18-9-6-5-8-15(16)18/h5-6,8-13H,3-4,7H2,1-2H3,(H,23,24,27)
InChIKeyQVCLJPSNLMTEBQ-UHFFFAOYSA-N
XLogP4.74
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-2-oxo-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]quinoline-4-carboxamide
CID 55764150
5-bromo-N-(6-butyl-1,3-benzothiazol-2-yl)-2-methoxy-3-methylbenzamide
CID 4000275
N-[2-[(6-butyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-2-methylbenzamide
CID 55370141
N-(6-butyl-1,3-benzothiazol-2-yl)-4-(imidazol-1-ylmethyl)benzamide
CID 55719218
2-bromo-N-(6-butyl-1,3-benzothiazol-2-yl)-3-methylbutanamide
CID 17244883
N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]thiophene-2-carboxamide
CID 5175137
N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-methylbenzamide
CID 5175386
N-(6-butyl-1,3-benzothiazol-2-yl)-2-naphthalen-2-yloxyacetamide
CID 5166243
1-methyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-2-oxoquinoline-4-carboxamide
CID 55756456
methyl N-[2-[(6-butyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]carbamate
CID 60529886
1-butyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-oxoquinoline-3-carboxamide
CID 54699020
2-ethylsulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7578603

Frequently Asked Questions

What is the IUPAC name of N-(6-butyl-1,3-benzothiazol-2-yl)-1-methyl-2-oxoquinoline-4-carboxamide?
The IUPAC name of N-(6-butyl-1,3-benzothiazol-2-yl)-1-methyl-2-oxoquinoline-4-carboxamide (CID 55756121) is N-(6-butyl-1,3-benzothiazol-2-yl)-1-methyl-2-oxoquinoline-4-carboxamide.
What is the SMILES notation for N-(6-butyl-1,3-benzothiazol-2-yl)-1-methyl-2-oxoquinoline-4-carboxamide?
The canonical SMILES for N-(6-butyl-1,3-benzothiazol-2-yl)-1-methyl-2-oxoquinoline-4-carboxamide is CCCCc1ccc2nc(NC(=O)c3cc(=O)n(C)c4ccccc34)sc2c1.
What is the InChIKey of N-(6-butyl-1,3-benzothiazol-2-yl)-1-methyl-2-oxoquinoline-4-carboxamide?
The InChIKey is QVCLJPSNLMTEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S/c1-3-4-7-14-10-11-17-19(12-14)28-22(23-17)24-21(27)16-13-20(26)25(2)18-9-6-5-8-15(16)18/h5-6,8-13H,3-4,7H2,1-2H3,(H,23,24,27).
What are the key properties of N-(6-butyl-1,3-benzothiazol-2-yl)-1-methyl-2-oxoquinoline-4-carboxamide?
N-(6-butyl-1,3-benzothiazol-2-yl)-1-methyl-2-oxoquinoline-4-carboxamide has a molecular weight of 391.50 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-butyl-1,3-benzothiazol-2-yl)-1-methyl-2-oxoquinoline-4-carboxamide is sourced from PubChem (CID 55756121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).