4-[3-fluoro-5-(2-hydroxyethyl)-2-pyridinyl]-N-[(4-fluoro-2-sulfanylphenyl)iminomethyl]piperazine-1-carboxamide

C19H21F2N5O2S — CID 137315657

IUPAC4-[3-fluoro-5-(2-hydroxyethyl)-2-pyridinyl]-N-[(4-fluoro-2-sulfanylphenyl)iminomethyl]piperazine-1-carboxamide
SMILESO=C(N/C=N/c1ccc(F)cc1S)N1CCN(c2ncc(CCO)cc2F)CC1
InChIInChI=1S/C19H21F2N5O2S/c20-14-1-2-16(17(29)10-14)23-12-24-19(28)26-6-4-25(5-7-26)18-15(21)9-13(3-8-27)11-22-18/h1-2,9-12,27,29H,3-8H2,(H,23,24,28)
InChIKeyMQIGEJYFDVDCNC-UHFFFAOYSA-N
MW421.47 g/mol
LogP2.37
Rot. Bonds5

About 4-[3-fluoro-5-(2-hydroxyethyl)-2-pyridinyl]-N-[(4-fluoro-2-sulfanylphenyl)iminomethyl]piperazine-1-carboxamide

4-[3-fluoro-5-(2-hydroxyethyl)-2-pyridinyl]-N-[(4-fluoro-2-sulfanylphenyl)iminomethyl]piperazine-1-carboxamide (PubChem CID 137315657) has the molecular formula C19H21F2N5O2S and a molecular weight of 421.47 g/mol. Its IUPAC name is 4-[3-fluoro-5-(2-hydroxyethyl)-2-pyridinyl]-N-[(4-fluoro-2-sulfanylphenyl)iminomethyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[3-fluoro-5-(2-hydroxyethyl)-2-pyridinyl]-N-[(4-fluoro-2-sulfanylphenyl)iminomethyl]piperazine-1-carboxamide
PubChem CID137315657
Molecular FormulaC19H21F2N5O2S
Molecular Weight421.47 g/mol
Exact Mass421.14
IUPAC Name4-[3-fluoro-5-(2-hydroxyethyl)-2-pyridinyl]-N-[(4-fluoro-2-sulfanylphenyl)iminomethyl]piperazine-1-carboxamide
SMILESO=C(N/C=N/c1ccc(F)cc1S)N1CCN(c2ncc(CCO)cc2F)CC1
InChIInChI=1S/C19H21F2N5O2S/c20-14-1-2-16(17(29)10-14)23-12-24-19(28)26-6-4-25(5-7-26)18-15(21)9-13(3-8-27)11-22-18/h1-2,9-12,27,29H,3-8H2,(H,23,24,28)
InChIKeyMQIGEJYFDVDCNC-UHFFFAOYSA-N
XLogP2.37
TPSA81.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[5-(2-hydroxyethyl)-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 89330447
4-[5-(1,2-dihydroxyethyl)-3-fluoro-2-pyridinyl]-N-(5-fluoro-1,3-benzothiazol-2-yl)piperazine-1-carboxamide
CID 123599137
2-[5-fluoro-6-[4-[hydroxy-[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]piperazin-1-yl]-3-pyridinyl]ethanol
CID 123434021
2-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]ethyl 2-oxoacetate
CID 175446375
N-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-[5-(2,3-dihydroxypropyl)-3-fluoro-2-pyridinyl]piperazine-1-carboxamide
CID 123363332
N-(6-chloro-1,3-benzothiazol-2-yl)-4-[5-(2,3-dihydroxypropyl)-3-fluoro-2-pyridinyl]piperazine-1-carboxamide
CID 88547480
4-fluoro-4-[3-fluoro-5-(2-hydroxyethyl)-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]piperidine-1-carboxamide
CID 135254425
N-[2-(4-fluorophenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 27532293
N-(2,4-difluorophenyl)-4-(3-quinolin-3-ylpropyl)piperazine-1-carboxamide
CID 24733892
N-[(4-fluorophenyl)methyl]-4-(6-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 90114428
2-amino-1-[4-(2,5-difluorophenyl)piperazin-1-yl]ethanone
CID 82482185
4-(3-fluoro-2-pyridinyl)-N-(1-pyridin-2-ylethyl)piperazine-1-carboxamide
CID 146123535

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-5-(2-hydroxyethyl)-2-pyridinyl]-N-[(4-fluoro-2-sulfanylphenyl)iminomethyl]piperazine-1-carboxamide?
The IUPAC name of 4-[3-fluoro-5-(2-hydroxyethyl)-2-pyridinyl]-N-[(4-fluoro-2-sulfanylphenyl)iminomethyl]piperazine-1-carboxamide (CID 137315657) is 4-[3-fluoro-5-(2-hydroxyethyl)-2-pyridinyl]-N-[(4-fluoro-2-sulfanylphenyl)iminomethyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[3-fluoro-5-(2-hydroxyethyl)-2-pyridinyl]-N-[(4-fluoro-2-sulfanylphenyl)iminomethyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[3-fluoro-5-(2-hydroxyethyl)-2-pyridinyl]-N-[(4-fluoro-2-sulfanylphenyl)iminomethyl]piperazine-1-carboxamide is O=C(N/C=N/c1ccc(F)cc1S)N1CCN(c2ncc(CCO)cc2F)CC1.
What is the InChIKey of 4-[3-fluoro-5-(2-hydroxyethyl)-2-pyridinyl]-N-[(4-fluoro-2-sulfanylphenyl)iminomethyl]piperazine-1-carboxamide?
The InChIKey is MQIGEJYFDVDCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N5O2S/c20-14-1-2-16(17(29)10-14)23-12-24-19(28)26-6-4-25(5-7-26)18-15(21)9-13(3-8-27)11-22-18/h1-2,9-12,27,29H,3-8H2,(H,23,24,28).
What are the key properties of 4-[3-fluoro-5-(2-hydroxyethyl)-2-pyridinyl]-N-[(4-fluoro-2-sulfanylphenyl)iminomethyl]piperazine-1-carboxamide?
4-[3-fluoro-5-(2-hydroxyethyl)-2-pyridinyl]-N-[(4-fluoro-2-sulfanylphenyl)iminomethyl]piperazine-1-carboxamide has a molecular weight of 421.47 g/mol, XLogP of 2.37, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-5-(2-hydroxyethyl)-2-pyridinyl]-N-[(4-fluoro-2-sulfanylphenyl)iminomethyl]piperazine-1-carboxamide is sourced from PubChem (CID 137315657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).