N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide;hydrochloride

C22H21ClFN3O3S — CID 12006005

IUPACN-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide;hydrochloride
SMILESCN(C)CCCN(C(=O)c1cc2ccccc2oc1=O)c1nc2c(F)cccc2s1.Cl
InChIInChI=1S/C22H20FN3O3S.ClH/c1-25(2)11-6-12-26(22-24-19-16(23)8-5-10-18(19)30-22)20(27)15-13-14-7-3-4-9-17(14)29-21(15)28;/h3-5,7-10,13H,6,11-12H2,1-2H3;1H
InChIKeyBKNKNAAIXWCHSF-UHFFFAOYSA-N
MW461.95 g/mol
LogP4.56
Rot. Bonds6

About N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide;hydrochloride

N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide;hydrochloride (PubChem CID 12006005) has the molecular formula C22H21ClFN3O3S and a molecular weight of 461.95 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide;hydrochloride
PubChem CID12006005
Molecular FormulaC22H21ClFN3O3S
Molecular Weight461.95 g/mol
Exact Mass461.10
IUPAC NameN-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide;hydrochloride
SMILESCN(C)CCCN(C(=O)c1cc2ccccc2oc1=O)c1nc2c(F)cccc2s1.Cl
InChIInChI=1S/C22H20FN3O3S.ClH/c1-25(2)11-6-12-26(22-24-19-16(23)8-5-10-18(19)30-22)20(27)15-13-14-7-3-4-9-17(14)29-21(15)28;/h3-5,7-10,13H,6,11-12H2,1-2H3;1H
InChIKeyBKNKNAAIXWCHSF-UHFFFAOYSA-N
XLogP4.56
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.95
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

N-(6-fluorobenzo[d]thiazol-2-yl)-3-phenoxy-N-(pyridin-3-ylmethyl)propanamide
CID 16032531
N-(2-(diethylamino)ethyl)-N-(4,6-difluorobenzo[d]thiazol-2-yl)-3-phenoxypropanamide hydrochloride
CID 16194690
N-(1,3-benzothiazol-2-yl)-2-methoxy-N-[2-(1-methyl-2-pyrrolidinyl)ethyl]benzamide
CID 3229425
N-(3-(dimethylamino)propyl)-N-(6-methylbenzo[d]thiazol-2-yl)-2-oxo-2H-chromene-3-carboxamide hydrochloride
CID 12006025
N-(4,6-Difluoro-1,3-benzothiazol-2-YL)-3-phenoxy-N-[(pyridin-3-YL)methyl]propanamide
CID 16032524
N-(3-(dimethylamino)propyl)-N-(6-fluorobenzo[d]thiazol-2-yl)-3-phenoxypropanamide hydrochloride
CID 16194680
N-(3-(dimethylamino)propyl)-N-(4-fluorobenzo[d]thiazol-2-yl)-3-phenoxypropanamide hydrochloride
CID 16194886
N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-phenoxypropanamide
CID 7208865
N-(4-fluorobenzo[d]thiazol-2-yl)-3-phenoxy-N-(pyridin-3-ylmethyl)propanamide
CID 16032356
N-(6-Ethoxy-1,3-benzothiazol-2-YL)-1-[(4-methylphenyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
CID 7598787
1-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-oxo-1,2-dihydropyridine-3-carboxamide
CID 7422733
N-(6-ethoxybenzo[d]thiazol-2-yl)-1-(2-methylbenzyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
CID 7597971

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide;hydrochloride?
The IUPAC name of N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide;hydrochloride (CID 12006005) is N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide;hydrochloride.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide;hydrochloride?
The canonical SMILES for N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide;hydrochloride is CN(C)CCCN(C(=O)c1cc2ccccc2oc1=O)c1nc2c(F)cccc2s1.Cl.
What is the InChIKey of N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide;hydrochloride?
The InChIKey is BKNKNAAIXWCHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O3S.ClH/c1-25(2)11-6-12-26(22-24-19-16(23)8-5-10-18(19)30-22)20(27)15-13-14-7-3-4-9-17(14)29-21(15)28;/h3-5,7-10,13H,6,11-12H2,1-2H3;1H.
What are the key properties of N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide;hydrochloride?
N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide;hydrochloride has a molecular weight of 461.95 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide;hydrochloride is sourced from PubChem (CID 12006005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).