N-(1,3-benzothiazol-2-yl)-4-[3-fluoro-5-(3-hydroxypropyl)-2-pyridinyl]-3-methylpiperazine-1-carboxamide

C21H24FN5O2S — CID 123874857

IUPACN-(1,3-benzothiazol-2-yl)-4-[3-fluoro-5-(3-hydroxypropyl)-2-pyridinyl]-3-methylpiperazine-1-carboxamide
SMILESCC1CN(C(=O)Nc2nc3ccccc3s2)CCN1c1ncc(CCCO)cc1F
InChIInChI=1S/C21H24FN5O2S/c1-14-13-26(21(29)25-20-24-17-6-2-3-7-18(17)30-20)8-9-27(14)19-16(22)11-15(12-23-19)5-4-10-28/h2-3,6-7,11-12,14,28H,4-5,8-10,13H2,1H3,(H,24,25,29)
InChIKeyXLSDNZNMEBQEPI-UHFFFAOYSA-N
MW429.52 g/mol
LogP3.50
Rot. Bonds5

About N-(1,3-benzothiazol-2-yl)-4-[3-fluoro-5-(3-hydroxypropyl)-2-pyridinyl]-3-methylpiperazine-1-carboxamide

N-(1,3-benzothiazol-2-yl)-4-[3-fluoro-5-(3-hydroxypropyl)-2-pyridinyl]-3-methylpiperazine-1-carboxamide (PubChem CID 123874857) has the molecular formula C21H24FN5O2S and a molecular weight of 429.52 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-4-[3-fluoro-5-(3-hydroxypropyl)-2-pyridinyl]-3-methylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-4-[3-fluoro-5-(3-hydroxypropyl)-2-pyridinyl]-3-methylpiperazine-1-carboxamide
PubChem CID123874857
Molecular FormulaC21H24FN5O2S
Molecular Weight429.52 g/mol
Exact Mass429.16
IUPAC NameN-(1,3-benzothiazol-2-yl)-4-[3-fluoro-5-(3-hydroxypropyl)-2-pyridinyl]-3-methylpiperazine-1-carboxamide
SMILESCC1CN(C(=O)Nc2nc3ccccc3s2)CCN1c1ncc(CCCO)cc1F
InChIInChI=1S/C21H24FN5O2S/c1-14-13-26(21(29)25-20-24-17-6-2-3-7-18(17)30-20)8-9-27(14)19-16(22)11-15(12-23-19)5-4-10-28/h2-3,6-7,11-12,14,28H,4-5,8-10,13H2,1H3,(H,24,25,29)
InChIKeyXLSDNZNMEBQEPI-UHFFFAOYSA-N
XLogP3.50
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzothiazol-2-yl)-4-[5-[(2S)-2,3-dihydroxypropyl]-3-fluoro-2-pyridinyl]-3-methylpiperazine-1-carboxamide
CID 140607753
(3R)-N-(1,3-benzothiazol-2-yl)-4-[5-[(2S)-2,3-dihydroxypropyl]-3-fluoro-2-pyridinyl]-3-methylpiperazine-1-carboxamide
CID 88875860
(3S)-N-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-[5-[(2R)-2,3-dihydroxypropyl]-3-fluoro-2-pyridinyl]-3-methylpiperazine-1-carboxamide
CID 88875915
(2S)-N-(1,3-benzothiazol-2-yl)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methylpiperazine-1-carboxamide;(2S)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-N-(6-fluoro-5-methyl-1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxamide;(2R)-4-[5-[(1R)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methyl-N-(5-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide;(2S)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methyl-N-(5-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide;(2S)-4-[5-[(1R)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methyl-N-(5-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide;(2S)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide;(3R)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-3-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide;(3R)-4-[5-[(1S,2S)-1,2-dihydroxypropyl]-3-fluoro-2-pyridinyl]-N-(6-fluoro-5-methyl-1,3-benzothiazol-2-yl)-3-methylpiperazine-1-carboxamide
CID 159623784
N-(1,3-benzothiazol-2-yl)-3,5-dimethylpiperidine-1-carboxamide
CID 46699373
(1R,2R)-1-[6-[(2R)-4-[(1,3-benzothiazol-2-ylamino)-hydroxymethyl]-2-methylpiperazin-1-yl]-5-fluoro-3-pyridinyl]propane-1,2-diol
CID 129307213
N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[5-(2-hydroxyethyl)-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 89330447
N-(1,3-benzothiazol-2-yl)-4-(dimethylamino)piperidine-1-carboxamide
CID 51078799
N-(6-chloro-1,3-benzothiazol-2-yl)-4-[5-(2,3-dihydroxypropyl)-3-fluoro-2-pyridinyl]piperazine-1-carboxamide
CID 88547480
N-(1,3-benzothiazol-2-yl)-2-(2,4-difluorophenyl)morpholine-4-carboxamide
CID 126783807
N-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-[5-(2,3-dihydroxypropyl)-3-fluoro-2-pyridinyl]piperazine-1-carboxamide
CID 123363332
(2S)-N-(1,3-benzothiazol-2-yl)-2-propan-2-ylthiomorpholine-4-carboxamide
CID 99817572

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-4-[3-fluoro-5-(3-hydroxypropyl)-2-pyridinyl]-3-methylpiperazine-1-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-4-[3-fluoro-5-(3-hydroxypropyl)-2-pyridinyl]-3-methylpiperazine-1-carboxamide (CID 123874857) is N-(1,3-benzothiazol-2-yl)-4-[3-fluoro-5-(3-hydroxypropyl)-2-pyridinyl]-3-methylpiperazine-1-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-4-[3-fluoro-5-(3-hydroxypropyl)-2-pyridinyl]-3-methylpiperazine-1-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-4-[3-fluoro-5-(3-hydroxypropyl)-2-pyridinyl]-3-methylpiperazine-1-carboxamide is CC1CN(C(=O)Nc2nc3ccccc3s2)CCN1c1ncc(CCCO)cc1F.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-4-[3-fluoro-5-(3-hydroxypropyl)-2-pyridinyl]-3-methylpiperazine-1-carboxamide?
The InChIKey is XLSDNZNMEBQEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O2S/c1-14-13-26(21(29)25-20-24-17-6-2-3-7-18(17)30-20)8-9-27(14)19-16(22)11-15(12-23-19)5-4-10-28/h2-3,6-7,11-12,14,28H,4-5,8-10,13H2,1H3,(H,24,25,29).
What are the key properties of N-(1,3-benzothiazol-2-yl)-4-[3-fluoro-5-(3-hydroxypropyl)-2-pyridinyl]-3-methylpiperazine-1-carboxamide?
N-(1,3-benzothiazol-2-yl)-4-[3-fluoro-5-(3-hydroxypropyl)-2-pyridinyl]-3-methylpiperazine-1-carboxamide has a molecular weight of 429.52 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-4-[3-fluoro-5-(3-hydroxypropyl)-2-pyridinyl]-3-methylpiperazine-1-carboxamide is sourced from PubChem (CID 123874857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).