N-[3-[benzyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]furan-2-carboxamide

C24H23N3O3S — CID 30698934

IUPACN-[3-[benzyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]furan-2-carboxamide
SMILESCc1ccc2sc(N(Cc3ccccc3)C(=O)CCNC(=O)c3ccco3)nc2c1C
InChIInChI=1S/C24H23N3O3S/c1-16-10-11-20-22(17(16)2)26-24(31-20)27(15-18-7-4-3-5-8-18)21(28)12-13-25-23(29)19-9-6-14-30-19/h3-11,14H,12-13,15H2,1-2H3,(H,25,29)
InChIKeyGKZQDHPNTBLMFS-UHFFFAOYSA-N
MW433.53 g/mol
LogP4.86
Rot. Bonds7

About N-[3-[benzyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]furan-2-carboxamide

N-[3-[benzyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]furan-2-carboxamide (PubChem CID 30698934) has the molecular formula C24H23N3O3S and a molecular weight of 433.53 g/mol. Its IUPAC name is N-[3-[benzyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-[benzyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]furan-2-carboxamide
PubChem CID30698934
Molecular FormulaC24H23N3O3S
Molecular Weight433.53 g/mol
Exact Mass433.15
IUPAC NameN-[3-[benzyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]furan-2-carboxamide
SMILESCc1ccc2sc(N(Cc3ccccc3)C(=O)CCNC(=O)c3ccco3)nc2c1C
InChIInChI=1S/C24H23N3O3S/c1-16-10-11-20-22(17(16)2)26-24(31-20)27(15-18-7-4-3-5-8-18)21(28)12-13-25-23(29)19-9-6-14-30-19/h3-11,14H,12-13,15H2,1-2H3,(H,25,29)
InChIKeyGKZQDHPNTBLMFS-UHFFFAOYSA-N
XLogP4.86
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[3-[benzyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]furan-2-carboxamide with MolForge

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Related Compounds

N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2-phenylacetamide
CID 30712031
N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-methoxypropanamide
CID 86883018
N-benzyl-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)furan-2-carboxamide
CID 7615851
N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 86949998
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)furan-2-carboxamide
CID 40519434
N-benzyl-N-(4-methyl-1,3-benzothiazol-2-yl)furan-2-carboxamide
CID 7615764
[2-[benzyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-methoxyacetate
CID 9230170
3-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(furan-2-carbonyl)amino]propyl-dimethylazanium
CID 7208930
N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 7510770
N-[3-[1,3-benzothiazol-2-yl(methyl)amino]-3-oxopropyl]furan-2-carboxamide
CID 34252979
N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)pyrazine-2-carboxamide
CID 30733820
N-benzyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(furan-2-yl)propanamide
CID 16549670

Frequently Asked Questions

What is the IUPAC name of N-[3-[benzyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]furan-2-carboxamide?
The IUPAC name of N-[3-[benzyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]furan-2-carboxamide (CID 30698934) is N-[3-[benzyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]furan-2-carboxamide.
What is the SMILES notation for N-[3-[benzyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]furan-2-carboxamide?
The canonical SMILES for N-[3-[benzyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]furan-2-carboxamide is Cc1ccc2sc(N(Cc3ccccc3)C(=O)CCNC(=O)c3ccco3)nc2c1C.
What is the InChIKey of N-[3-[benzyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]furan-2-carboxamide?
The InChIKey is GKZQDHPNTBLMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3S/c1-16-10-11-20-22(17(16)2)26-24(31-20)27(15-18-7-4-3-5-8-18)21(28)12-13-25-23(29)19-9-6-14-30-19/h3-11,14H,12-13,15H2,1-2H3,(H,25,29).
What are the key properties of N-[3-[benzyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]furan-2-carboxamide?
N-[3-[benzyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]furan-2-carboxamide has a molecular weight of 433.53 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[benzyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]furan-2-carboxamide is sourced from PubChem (CID 30698934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).