3-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-N-propan-2-ylpiperidine-1,3-dicarboxamide

C17H20F2N4O2S — CID 177079734

IUPAC3-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-N-propan-2-ylpiperidine-1,3-dicarboxamide
SMILESCC(C)NC(=O)N1CCCC(C(=O)Nc2nc3c(F)cc(F)cc3s2)C1
InChIInChI=1S/C17H20F2N4O2S/c1-9(2)20-17(25)23-5-3-4-10(8-23)15(24)22-16-21-14-12(19)6-11(18)7-13(14)26-16/h6-7,9-10H,3-5,8H2,1-2H3,(H,20,25)(H,21,22,24)
InChIKeySCXPGDHOLCPBIM-UHFFFAOYSA-N
MW382.44 g/mol
LogP3.34
Rot. Bonds3

About 3-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-N-propan-2-ylpiperidine-1,3-dicarboxamide

3-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-N-propan-2-ylpiperidine-1,3-dicarboxamide (PubChem CID 177079734) has the molecular formula C17H20F2N4O2S and a molecular weight of 382.44 g/mol. Its IUPAC name is 3-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-N-propan-2-ylpiperidine-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-N-propan-2-ylpiperidine-1,3-dicarboxamide
PubChem CID177079734
Molecular FormulaC17H20F2N4O2S
Molecular Weight382.44 g/mol
Exact Mass382.13
IUPAC Name3-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-N-propan-2-ylpiperidine-1,3-dicarboxamide
SMILESCC(C)NC(=O)N1CCCC(C(=O)Nc2nc3c(F)cc(F)cc3s2)C1
InChIInChI=1S/C17H20F2N4O2S/c1-9(2)20-17(25)23-5-3-4-10(8-23)15(24)22-16-21-14-12(19)6-11(18)7-13(14)26-16/h6-7,9-10H,3-5,8H2,1-2H3,(H,20,25)(H,21,22,24)
InChIKeySCXPGDHOLCPBIM-UHFFFAOYSA-N
XLogP3.34
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-methylpiperidine-3-carboxamide
CID 162345703
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-[2-(3-fluoropyrrolidin-1-yl)ethyl]piperidine-3-carboxamide
CID 177079634
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-[2-(dimethylamino)ethyl]azocane-3-carboxamide
CID 171529930
(3R)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-[2-(dimethylamino)ethyl]piperidine-3-carboxamide
CID 168899979
methyl 2-[3-[3-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoyl]piperidin-1-yl]pyrrolidin-1-yl]acetate
CID 171529837
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-(2-phenylacetyl)pyrrolidine-3-carboxamide
CID 166871319
1-(1-acetylazetidin-3-yl)-N-(4-chloro-6-fluoro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 171529889
1-(azetidin-3-yl)-N-(4-chloro-6-fluoro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 172581325
4-butyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide
CID 43989038
(3S)-1-N-propan-2-yl-3-N-pyridin-4-ylpiperidine-1,3-dicarboxamide
CID 51727369
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-5-[3-[3-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoyl]piperidin-1-yl]-5-(dimethylamino)phenyl]-1-[4-(dimethylamino)phenyl]piperidine-3-carboxamide
CID 171529833
(3S)-3-N-(3,4-dichlorophenyl)-1-N-propan-2-ylpiperidine-1,3-dicarboxamide
CID 51941064

Frequently Asked Questions

What is the IUPAC name of 3-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-N-propan-2-ylpiperidine-1,3-dicarboxamide?
The IUPAC name of 3-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-N-propan-2-ylpiperidine-1,3-dicarboxamide (CID 177079734) is 3-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-N-propan-2-ylpiperidine-1,3-dicarboxamide.
What is the SMILES notation for 3-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-N-propan-2-ylpiperidine-1,3-dicarboxamide?
The canonical SMILES for 3-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-N-propan-2-ylpiperidine-1,3-dicarboxamide is CC(C)NC(=O)N1CCCC(C(=O)Nc2nc3c(F)cc(F)cc3s2)C1.
What is the InChIKey of 3-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-N-propan-2-ylpiperidine-1,3-dicarboxamide?
The InChIKey is SCXPGDHOLCPBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N4O2S/c1-9(2)20-17(25)23-5-3-4-10(8-23)15(24)22-16-21-14-12(19)6-11(18)7-13(14)26-16/h6-7,9-10H,3-5,8H2,1-2H3,(H,20,25)(H,21,22,24).
What are the key properties of 3-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-N-propan-2-ylpiperidine-1,3-dicarboxamide?
3-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-N-propan-2-ylpiperidine-1,3-dicarboxamide has a molecular weight of 382.44 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-N-propan-2-ylpiperidine-1,3-dicarboxamide is sourced from PubChem (CID 177079734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).