N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[5-(2-hydroxyethyl)-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide

C20H19F4N5O2S — CID 89330447

IUPACN-(6-fluoro-1,3-benzothiazol-2-yl)-4-[5-(2-hydroxyethyl)-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
SMILESO=C(Nc1nc2ccc(F)cc2s1)N1CCN(c2ncc(CCO)cc2C(F)(F)F)CC1
InChIInChI=1S/C20H19F4N5O2S/c21-13-1-2-15-16(10-13)32-18(26-15)27-19(31)29-6-4-28(5-7-29)17-14(20(22,23)24)9-12(3-8-30)11-25-17/h1-2,9-11,30H,3-8H2,(H,26,27,31)
InChIKeyMSMLOCWBCDSTKV-UHFFFAOYSA-N
MW469.46 g/mol
LogP3.74
Rot. Bonds4

About N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[5-(2-hydroxyethyl)-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide

N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[5-(2-hydroxyethyl)-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide (PubChem CID 89330447) has the molecular formula C20H19F4N5O2S and a molecular weight of 469.46 g/mol. Its IUPAC name is N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[5-(2-hydroxyethyl)-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(6-fluoro-1,3-benzothiazol-2-yl)-4-[5-(2-hydroxyethyl)-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
PubChem CID89330447
Molecular FormulaC20H19F4N5O2S
Molecular Weight469.46 g/mol
Exact Mass469.12
IUPAC NameN-(6-fluoro-1,3-benzothiazol-2-yl)-4-[5-(2-hydroxyethyl)-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
SMILESO=C(Nc1nc2ccc(F)cc2s1)N1CCN(c2ncc(CCO)cc2C(F)(F)F)CC1
InChIInChI=1S/C20H19F4N5O2S/c21-13-1-2-15-16(10-13)32-18(26-15)27-19(31)29-6-4-28(5-7-29)17-14(20(22,23)24)9-12(3-8-30)11-25-17/h1-2,9-11,30H,3-8H2,(H,26,27,31)
InChIKeyMSMLOCWBCDSTKV-UHFFFAOYSA-N
XLogP3.74
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.46
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-chloro-1,3-benzothiazol-2-yl)-4-[5-(2,3-dihydroxypropyl)-3-fluoro-2-pyridinyl]piperazine-1-carboxamide
CID 88547480
4-[5-(1,2-dihydroxyethyl)-3-fluoro-2-pyridinyl]-N-(5-fluoro-1,3-benzothiazol-2-yl)piperazine-1-carboxamide
CID 123599137
4-[3-chloro-5-(4-hydroxybutyl)-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 123397111
N-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-[5-(2,3-dihydroxypropyl)-3-fluoro-2-pyridinyl]piperazine-1-carboxamide
CID 123363332
2-[6-[(3R)-4-[(1,3-benzothiazol-2-ylamino)-hydroxymethyl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]ethanol
CID 134484949
(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
N-(1,3-benzothiazol-2-yl)-4-[3-fluoro-5-(3-hydroxypropyl)-2-pyridinyl]-3-methylpiperazine-1-carboxamide
CID 123874857
2-[5-fluoro-6-[4-[hydroxy-[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]piperazin-1-yl]-3-pyridinyl]ethanol
CID 123434021
(2R)-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[5-[(2S)-2-hydroxypropyl]-3-iodo-2-pyridinyl]-2-methylpiperazine-1-carboxamide
CID 144526026
1-(5-ethenyl-3-fluoro-2-pyridinyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-4-carboxamide
CID 59334793
4-[3-fluoro-5-(2-hydroxyethyl)-2-pyridinyl]-N-[(4-fluoro-2-sulfanylphenyl)iminomethyl]piperazine-1-carboxamide
CID 137315657
N-(6-chloro-1,3-benzothiazol-2-yl)-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 85148067

Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[5-(2-hydroxyethyl)-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide?
The IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[5-(2-hydroxyethyl)-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide (CID 89330447) is N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[5-(2-hydroxyethyl)-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[5-(2-hydroxyethyl)-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide?
The canonical SMILES for N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[5-(2-hydroxyethyl)-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide is O=C(Nc1nc2ccc(F)cc2s1)N1CCN(c2ncc(CCO)cc2C(F)(F)F)CC1.
What is the InChIKey of N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[5-(2-hydroxyethyl)-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide?
The InChIKey is MSMLOCWBCDSTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F4N5O2S/c21-13-1-2-15-16(10-13)32-18(26-15)27-19(31)29-6-4-28(5-7-29)17-14(20(22,23)24)9-12(3-8-30)11-25-17/h1-2,9-11,30H,3-8H2,(H,26,27,31).
What are the key properties of N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[5-(2-hydroxyethyl)-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide?
N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[5-(2-hydroxyethyl)-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide has a molecular weight of 469.46 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[5-(2-hydroxyethyl)-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide is sourced from PubChem (CID 89330447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).