(1R)-1-[5-fluoro-6-[4-fluoro-1-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]-hydroxymethyl]piperidin-4-yl]-3-pyridinyl]ethane-1,2-diol

C20H21F3N4O3S — CID 134214050

IUPAC(1R)-1-[5-fluoro-6-[4-fluoro-1-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]-hydroxymethyl]piperidin-4-yl]-3-pyridinyl]ethane-1,2-diol
SMILESOC[C@H](O)c1cnc(C2(F)CCN(C(O)Nc3nc4ccc(F)cc4s3)CC2)c(F)c1
InChIInChI=1S/C20H21F3N4O3S/c21-12-1-2-14-16(8-12)31-18(25-14)26-19(30)27-5-3-20(23,4-6-27)17-13(22)7-11(9-24-17)15(29)10-28/h1-2,7-9,15,19,28-30H,3-6,10H2,(H,25,26)/t15-,19?/m0/s1
InChIKeySKSNPUMESZYYNN-FUKCDUGKSA-N
MW454.47 g/mol
LogP2.64
Rot. Bonds6

About (1R)-1-[5-fluoro-6-[4-fluoro-1-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]-hydroxymethyl]piperidin-4-yl]-3-pyridinyl]ethane-1,2-diol

(1R)-1-[5-fluoro-6-[4-fluoro-1-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]-hydroxymethyl]piperidin-4-yl]-3-pyridinyl]ethane-1,2-diol (PubChem CID 134214050) has the molecular formula C20H21F3N4O3S and a molecular weight of 454.47 g/mol. Its IUPAC name is (1R)-1-[5-fluoro-6-[4-fluoro-1-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]-hydroxymethyl]piperidin-4-yl]-3-pyridinyl]ethane-1,2-diol.

Molecular Properties

Compound Name(1R)-1-[5-fluoro-6-[4-fluoro-1-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]-hydroxymethyl]piperidin-4-yl]-3-pyridinyl]ethane-1,2-diol
PubChem CID134214050
Molecular FormulaC20H21F3N4O3S
Molecular Weight454.47 g/mol
Exact Mass454.13
IUPAC Name(1R)-1-[5-fluoro-6-[4-fluoro-1-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]-hydroxymethyl]piperidin-4-yl]-3-pyridinyl]ethane-1,2-diol
SMILESOC[C@H](O)c1cnc(C2(F)CCN(C(O)Nc3nc4ccc(F)cc4s3)CC2)c(F)c1
InChIInChI=1S/C20H21F3N4O3S/c21-12-1-2-14-16(8-12)31-18(25-14)26-19(30)27-5-3-20(23,4-6-27)17-13(22)7-11(9-24-17)15(29)10-28/h1-2,7-9,15,19,28-30H,3-6,10H2,(H,25,26)/t15-,19?/m0/s1
InChIKeySKSNPUMESZYYNN-FUKCDUGKSA-N
XLogP2.64
TPSA101.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.47
LogP ≤ 52.64
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 (1R)-1-[5-fluoro-6-[4-fluoro-1-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]-hydroxymethyl]piperidin-4-yl]-3-pyridinyl]ethane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
(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
(2R)-N-(6-chloro-1,3-benzothiazol-2-yl)-4-[5-[(1R)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methylpiperazine-1-carboxamide
CID 89330453
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-[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-[5-[(1R)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-4-fluoropiperidine-1-carboxamide
CID 57770443
4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 57770461
4-[5-[(1R)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-4-fluoro-N-(6-fluoro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide
CID 57770495

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[5-fluoro-6-[4-fluoro-1-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]-hydroxymethyl]piperidin-4-yl]-3-pyridinyl]ethane-1,2-diol?
The IUPAC name of (1R)-1-[5-fluoro-6-[4-fluoro-1-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]-hydroxymethyl]piperidin-4-yl]-3-pyridinyl]ethane-1,2-diol (CID 134214050) is (1R)-1-[5-fluoro-6-[4-fluoro-1-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]-hydroxymethyl]piperidin-4-yl]-3-pyridinyl]ethane-1,2-diol.
What is the SMILES notation for (1R)-1-[5-fluoro-6-[4-fluoro-1-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]-hydroxymethyl]piperidin-4-yl]-3-pyridinyl]ethane-1,2-diol?
The canonical SMILES for (1R)-1-[5-fluoro-6-[4-fluoro-1-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]-hydroxymethyl]piperidin-4-yl]-3-pyridinyl]ethane-1,2-diol is OC[C@H](O)c1cnc(C2(F)CCN(C(O)Nc3nc4ccc(F)cc4s3)CC2)c(F)c1.
What is the InChIKey of (1R)-1-[5-fluoro-6-[4-fluoro-1-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]-hydroxymethyl]piperidin-4-yl]-3-pyridinyl]ethane-1,2-diol?
The InChIKey is SKSNPUMESZYYNN-FUKCDUGKSA-N. The full InChI is InChI=1S/C20H21F3N4O3S/c21-12-1-2-14-16(8-12)31-18(25-14)26-19(30)27-5-3-20(23,4-6-27)17-13(22)7-11(9-24-17)15(29)10-28/h1-2,7-9,15,19,28-30H,3-6,10H2,(H,25,26)/t15-,19?/m0/s1.
What are the key properties of (1R)-1-[5-fluoro-6-[4-fluoro-1-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]-hydroxymethyl]piperidin-4-yl]-3-pyridinyl]ethane-1,2-diol?
(1R)-1-[5-fluoro-6-[4-fluoro-1-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]-hydroxymethyl]piperidin-4-yl]-3-pyridinyl]ethane-1,2-diol has a molecular weight of 454.47 g/mol, XLogP of 2.64, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[5-fluoro-6-[4-fluoro-1-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]-hydroxymethyl]piperidin-4-yl]-3-pyridinyl]ethane-1,2-diol is sourced from PubChem (CID 134214050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).