N-(2,2-difluoro-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide

C16H18F2N4O3S — CID 127333421

IUPACN-(2,2-difluoro-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide
SMILESCN(C)CC1CCN(C(=O)Nc2nc3cc4c(cc3s2)OC(F)(F)O4)C1
InChIInChI=1S/C16H18F2N4O3S/c1-21(2)7-9-3-4-22(8-9)15(23)20-14-19-10-5-11-12(6-13(10)26-14)25-16(17,18)24-11/h5-6,9H,3-4,7-8H2,1-2H3,(H,19,20,23)
InChIKeyYVUDSESPVDSSIN-UHFFFAOYSA-N
MW384.41 g/mol
LogP3.03
Rot. Bonds3

About N-(2,2-difluoro-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide

N-(2,2-difluoro-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide (PubChem CID 127333421) has the molecular formula C16H18F2N4O3S and a molecular weight of 384.41 g/mol. Its IUPAC name is N-(2,2-difluoro-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-(2,2-difluoro-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide
PubChem CID127333421
Molecular FormulaC16H18F2N4O3S
Molecular Weight384.41 g/mol
Exact Mass384.11
IUPAC NameN-(2,2-difluoro-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide
SMILESCN(C)CC1CCN(C(=O)Nc2nc3cc4c(cc3s2)OC(F)(F)O4)C1
InChIInChI=1S/C16H18F2N4O3S/c1-21(2)7-9-3-4-22(8-9)15(23)20-14-19-10-5-11-12(6-13(10)26-14)25-16(17,18)24-11/h5-6,9H,3-4,7-8H2,1-2H3,(H,19,20,23)
InChIKeyYVUDSESPVDSSIN-UHFFFAOYSA-N
XLogP3.03
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(2,2-difluoro-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2,2-difluoro-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-(dimethylamino)piperidine-1-carboxamide
CID 167855696
N-(2,2-difluoro-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)pyrrolidine-3-carboxamide
CID 119774444
N-(2,2-difluoro-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-2-[4,4-difluoro-3-(2-oxo-1,3-diazinan-5-yl)piperidin-1-yl]propanamide;ethane
CID 176950800
N-(5-fluoro-6-methyl-1,3-benzothiazol-2-yl)-3-(hydroxymethyl)-5-methylpiperidine-1-carboxamide
CID 136548402
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
CID 42146599
N-(1,3-benzothiazol-2-yl)-4-(dimethylamino)piperidine-1-carboxamide
CID 51078799
N-(2,2-difluoro-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-2-[3-[5-(1,2-dihydroxyethyl)-6-oxo-1H-pyridin-3-yl]-4,4-difluoropiperidin-1-yl]propanamide;ethane
CID 176950675
3-(aminomethyl)-1H-pyridin-2-one;N-(2,2-difluoro-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-2-(4,4-difluoropiperidin-1-yl)propanamide
CID 176950731
(4aR,8aR)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 9118744
3-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-1-carboxamide
CID 115581786
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)acetamide
CID 5310257
(3R)-3-[(dimethylamino)methyl]pyrrolidine-1-carboxylic acid
CID 137462517

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-(2,2-difluoro-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide (CID 127333421) is N-(2,2-difluoro-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-(2,2-difluoro-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-(2,2-difluoro-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide is CN(C)CC1CCN(C(=O)Nc2nc3cc4c(cc3s2)OC(F)(F)O4)C1.
What is the InChIKey of N-(2,2-difluoro-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide?
The InChIKey is YVUDSESPVDSSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N4O3S/c1-21(2)7-9-3-4-22(8-9)15(23)20-14-19-10-5-11-12(6-13(10)26-14)25-16(17,18)24-11/h5-6,9H,3-4,7-8H2,1-2H3,(H,19,20,23).
What are the key properties of N-(2,2-difluoro-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide?
N-(2,2-difluoro-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide has a molecular weight of 384.41 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 127333421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).