(2S)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-[2-(dimethylamino)ethylamino]cyclohexane-1-carboxamide

C18H24F2N4OS — CID 177079647

IUPAC(2S)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-[2-(dimethylamino)ethylamino]cyclohexane-1-carboxamide
SMILESCN(C)CCN[C@H]1CCCCC1C(=O)Nc1nc2c(F)cc(F)cc2s1
InChIInChI=1S/C18H24F2N4OS/c1-24(2)8-7-21-14-6-4-3-5-12(14)17(25)23-18-22-16-13(20)9-11(19)10-15(16)26-18/h9-10,12,14,21H,3-8H2,1-2H3,(H,22,23,25)/t12?,14-/m0/s1
InChIKeyDFBFBTSDIQNLNH-PYMCNQPYSA-N
MW382.48 g/mol
LogP3.22
Rot. Bonds6

About (2S)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-[2-(dimethylamino)ethylamino]cyclohexane-1-carboxamide

(2S)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-[2-(dimethylamino)ethylamino]cyclohexane-1-carboxamide (PubChem CID 177079647) has the molecular formula C18H24F2N4OS and a molecular weight of 382.48 g/mol. Its IUPAC name is (2S)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-[2-(dimethylamino)ethylamino]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-[2-(dimethylamino)ethylamino]cyclohexane-1-carboxamide
PubChem CID177079647
Molecular FormulaC18H24F2N4OS
Molecular Weight382.48 g/mol
Exact Mass382.16
IUPAC Name(2S)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-[2-(dimethylamino)ethylamino]cyclohexane-1-carboxamide
SMILESCN(C)CCN[C@H]1CCCCC1C(=O)Nc1nc2c(F)cc(F)cc2s1
InChIInChI=1S/C18H24F2N4OS/c1-24(2)8-7-21-14-6-4-3-5-12(14)17(25)23-18-22-16-13(20)9-11(19)10-15(16)26-18/h9-10,12,14,21H,3-8H2,1-2H3,(H,22,23,25)/t12?,14-/m0/s1
InChIKeyDFBFBTSDIQNLNH-PYMCNQPYSA-N
XLogP3.22
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-8-[2-(dimethylamino)ethyl]-8-azabicyclo[3.2.1]octane-2-carboxamide
CID 171529970
(3R)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-[2-(dimethylamino)ethyl]piperidine-3-carboxamide
CID 168899979
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-[2-(dimethylamino)ethyl]azocane-3-carboxamide
CID 171529930
N-cyclohexyl-N',N'-dimethylethane-1,2-diamine;N-(4,6-difluoro-1,3-benzothiazol-2-yl)formamide
CID 171529979
5-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoyl]-1-[2-(dimethylamino)ethyl]piperidine-3-carboxylic acid
CID 177079711
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-[2-(dimethylamino)ethyl]morpholine-2-carboxamide
CID 171529887
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-methylpiperidine-3-carboxamide
CID 162345703
4-butyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide
CID 43989038
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]cyclopentanecarboxamide
CID 43964660
1-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 177079750
3-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-N-propan-2-ylpiperidine-1,3-dicarboxamide
CID 177079734
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-[2-(3-fluoropyrrolidin-1-yl)ethyl]piperidine-3-carboxamide
CID 177079634

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-[2-(dimethylamino)ethylamino]cyclohexane-1-carboxamide?
The IUPAC name of (2S)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-[2-(dimethylamino)ethylamino]cyclohexane-1-carboxamide (CID 177079647) is (2S)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-[2-(dimethylamino)ethylamino]cyclohexane-1-carboxamide.
What is the SMILES notation for (2S)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-[2-(dimethylamino)ethylamino]cyclohexane-1-carboxamide?
The canonical SMILES for (2S)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-[2-(dimethylamino)ethylamino]cyclohexane-1-carboxamide is CN(C)CCN[C@H]1CCCCC1C(=O)Nc1nc2c(F)cc(F)cc2s1.
What is the InChIKey of (2S)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-[2-(dimethylamino)ethylamino]cyclohexane-1-carboxamide?
The InChIKey is DFBFBTSDIQNLNH-PYMCNQPYSA-N. The full InChI is InChI=1S/C18H24F2N4OS/c1-24(2)8-7-21-14-6-4-3-5-12(14)17(25)23-18-22-16-13(20)9-11(19)10-15(16)26-18/h9-10,12,14,21H,3-8H2,1-2H3,(H,22,23,25)/t12?,14-/m0/s1.
What are the key properties of (2S)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-[2-(dimethylamino)ethylamino]cyclohexane-1-carboxamide?
(2S)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-[2-(dimethylamino)ethylamino]cyclohexane-1-carboxamide has a molecular weight of 382.48 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-[2-(dimethylamino)ethylamino]cyclohexane-1-carboxamide is sourced from PubChem (CID 177079647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).