(1S)-1-[5-fluoro-6-[1-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]-hydroxymethyl]-3,6-dihydro-2H-pyridin-4-yl]-3-pyridinyl]ethane-1,2-diol

C20H20F2N4O3S — CID 134214042

IUPAC(1S)-1-[5-fluoro-6-[1-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]-hydroxymethyl]-3,6-dihydro-2H-pyridin-4-yl]-3-pyridinyl]ethane-1,2-diol
SMILESOC[C@@H](O)c1cnc(C2=CCN(C(O)Nc3nc4ccc(F)cc4s3)CC2)c(F)c1
InChIInChI=1S/C20H20F2N4O3S/c21-13-1-2-15-17(8-13)30-19(24-15)25-20(29)26-5-3-11(4-6-26)18-14(22)7-12(9-23-18)16(28)10-27/h1-3,7-9,16,20,27-29H,4-6,10H2,(H,24,25)/t16-,20?/m1/s1
InChIKeyPTDYBHKEEYDHRG-QRIPLOBPSA-N
MW434.47 g/mol
LogP2.47
Rot. Bonds6

About (1S)-1-[5-fluoro-6-[1-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]-hydroxymethyl]-3,6-dihydro-2H-pyridin-4-yl]-3-pyridinyl]ethane-1,2-diol

(1S)-1-[5-fluoro-6-[1-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]-hydroxymethyl]-3,6-dihydro-2H-pyridin-4-yl]-3-pyridinyl]ethane-1,2-diol (PubChem CID 134214042) has the molecular formula C20H20F2N4O3S and a molecular weight of 434.47 g/mol. Its IUPAC name is (1S)-1-[5-fluoro-6-[1-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]-hydroxymethyl]-3,6-dihydro-2H-pyridin-4-yl]-3-pyridinyl]ethane-1,2-diol.

Molecular Properties

Compound Name(1S)-1-[5-fluoro-6-[1-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]-hydroxymethyl]-3,6-dihydro-2H-pyridin-4-yl]-3-pyridinyl]ethane-1,2-diol
PubChem CID134214042
Molecular FormulaC20H20F2N4O3S
Molecular Weight434.47 g/mol
Exact Mass434.12
IUPAC Name(1S)-1-[5-fluoro-6-[1-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]-hydroxymethyl]-3,6-dihydro-2H-pyridin-4-yl]-3-pyridinyl]ethane-1,2-diol
SMILESOC[C@@H](O)c1cnc(C2=CCN(C(O)Nc3nc4ccc(F)cc4s3)CC2)c(F)c1
InChIInChI=1S/C20H20F2N4O3S/c21-13-1-2-15-17(8-13)30-19(24-15)25-20(29)26-5-3-11(4-6-26)18-14(22)7-12(9-23-18)16(28)10-27/h1-3,7-9,16,20,27-29H,4-6,10H2,(H,24,25)/t16-,20?/m1/s1
InChIKeyPTDYBHKEEYDHRG-QRIPLOBPSA-N
XLogP2.47
TPSA101.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 52.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1S)-1-[5-fluoro-6-[1-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]-hydroxymethyl]-3,6-dihydro-2H-pyridin-4-yl]-3-pyridinyl]ethane-1,2-diol with MolForge

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Related Compounds

(2S)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-N-(5-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxamide
CID 71480662
(2S)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide
CID 71498842
N-(1,3-benzothiazol-2-yl)-4-[5-[(2S)-2,3-dihydroxypropyl]-3-fluoro-2-pyridinyl]benzamide
CID 71609207
(2R)-4-[5-[(1R)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide
CID 89330423
(2R)-4-[5-[(1R)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxamide
CID 89330436
4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-4-fluoro-N-(6-fluoro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide
CID 25104593
4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 25104598
N-(6-chloro-1,3-benzothiazol-2-yl)-4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 25104702
4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 57770369
4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-4-fluoro-N-(6-fluoro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide
CID 57770390
N-(6-chloro-1,3-benzothiazol-2-yl)-4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 57770407
N-(6-chloro-1,3-benzothiazol-2-yl)-4-[5-[(1R)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-4-fluoropiperidine-1-carboxamide
CID 57770443

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-fluoro-6-[1-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]-hydroxymethyl]-3,6-dihydro-2H-pyridin-4-yl]-3-pyridinyl]ethane-1,2-diol?
The IUPAC name of (1S)-1-[5-fluoro-6-[1-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]-hydroxymethyl]-3,6-dihydro-2H-pyridin-4-yl]-3-pyridinyl]ethane-1,2-diol (CID 134214042) is (1S)-1-[5-fluoro-6-[1-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]-hydroxymethyl]-3,6-dihydro-2H-pyridin-4-yl]-3-pyridinyl]ethane-1,2-diol.
What is the SMILES notation for (1S)-1-[5-fluoro-6-[1-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]-hydroxymethyl]-3,6-dihydro-2H-pyridin-4-yl]-3-pyridinyl]ethane-1,2-diol?
The canonical SMILES for (1S)-1-[5-fluoro-6-[1-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]-hydroxymethyl]-3,6-dihydro-2H-pyridin-4-yl]-3-pyridinyl]ethane-1,2-diol is OC[C@@H](O)c1cnc(C2=CCN(C(O)Nc3nc4ccc(F)cc4s3)CC2)c(F)c1.
What is the InChIKey of (1S)-1-[5-fluoro-6-[1-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]-hydroxymethyl]-3,6-dihydro-2H-pyridin-4-yl]-3-pyridinyl]ethane-1,2-diol?
The InChIKey is PTDYBHKEEYDHRG-QRIPLOBPSA-N. The full InChI is InChI=1S/C20H20F2N4O3S/c21-13-1-2-15-17(8-13)30-19(24-15)25-20(29)26-5-3-11(4-6-26)18-14(22)7-12(9-23-18)16(28)10-27/h1-3,7-9,16,20,27-29H,4-6,10H2,(H,24,25)/t16-,20?/m1/s1.
What are the key properties of (1S)-1-[5-fluoro-6-[1-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]-hydroxymethyl]-3,6-dihydro-2H-pyridin-4-yl]-3-pyridinyl]ethane-1,2-diol?
(1S)-1-[5-fluoro-6-[1-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]-hydroxymethyl]-3,6-dihydro-2H-pyridin-4-yl]-3-pyridinyl]ethane-1,2-diol has a molecular weight of 434.47 g/mol, XLogP of 2.47, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-fluoro-6-[1-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]-hydroxymethyl]-3,6-dihydro-2H-pyridin-4-yl]-3-pyridinyl]ethane-1,2-diol is sourced from PubChem (CID 134214042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).