(1S)-1-[5-[[1-[(3-fluoro-2-pyridinyl)methyl]pyrazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol

C17H16FN7OS2 — CID 56951326

IUPAC(1S)-1-[5-[[1-[(3-fluoro-2-pyridinyl)methyl]pyrazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol
SMILESCc1csc([C@](C)(O)c2nnc(Nc3ccn(Cc4ncccc4F)n3)s2)n1
InChIInChI=1S/C17H16FN7OS2/c1-10-9-27-14(20-10)17(2,26)15-22-23-16(28-15)21-13-5-7-25(24-13)8-12-11(18)4-3-6-19-12/h3-7,9,26H,8H2,1-2H3,(H,21,23,24)/t17-/m0/s1
InChIKeyCNNABHCCUHSVOG-KRWDZBQOSA-N
MW417.50 g/mol
LogP3.08
Rot. Bonds6

About (1S)-1-[5-[[1-[(3-fluoro-2-pyridinyl)methyl]pyrazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol

(1S)-1-[5-[[1-[(3-fluoro-2-pyridinyl)methyl]pyrazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol (PubChem CID 56951326) has the molecular formula C17H16FN7OS2 and a molecular weight of 417.50 g/mol. Its IUPAC name is (1S)-1-[5-[[1-[(3-fluoro-2-pyridinyl)methyl]pyrazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol.

Molecular Properties

Compound Name(1S)-1-[5-[[1-[(3-fluoro-2-pyridinyl)methyl]pyrazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol
PubChem CID56951326
Molecular FormulaC17H16FN7OS2
Molecular Weight417.50 g/mol
Exact Mass417.08
IUPAC Name(1S)-1-[5-[[1-[(3-fluoro-2-pyridinyl)methyl]pyrazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol
SMILESCc1csc([C@](C)(O)c2nnc(Nc3ccn(Cc4ncccc4F)n3)s2)n1
InChIInChI=1S/C17H16FN7OS2/c1-10-9-27-14(20-10)17(2,26)15-22-23-16(28-15)21-13-5-7-25(24-13)8-12-11(18)4-3-6-19-12/h3-7,9,26H,8H2,1-2H3,(H,21,23,24)/t17-/m0/s1
InChIKeyCNNABHCCUHSVOG-KRWDZBQOSA-N
XLogP3.08
TPSA101.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (1S)-1-[5-[[1-[(3-fluoro-2-pyridinyl)methyl]pyrazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-[[1-[(3-fluoro-2-pyridinyl)methyl]pyrazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol?
The IUPAC name of (1S)-1-[5-[[1-[(3-fluoro-2-pyridinyl)methyl]pyrazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol (CID 56951326) is (1S)-1-[5-[[1-[(3-fluoro-2-pyridinyl)methyl]pyrazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol.
What is the SMILES notation for (1S)-1-[5-[[1-[(3-fluoro-2-pyridinyl)methyl]pyrazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol?
The canonical SMILES for (1S)-1-[5-[[1-[(3-fluoro-2-pyridinyl)methyl]pyrazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol is Cc1csc([C@](C)(O)c2nnc(Nc3ccn(Cc4ncccc4F)n3)s2)n1.
What is the InChIKey of (1S)-1-[5-[[1-[(3-fluoro-2-pyridinyl)methyl]pyrazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol?
The InChIKey is CNNABHCCUHSVOG-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H16FN7OS2/c1-10-9-27-14(20-10)17(2,26)15-22-23-16(28-15)21-13-5-7-25(24-13)8-12-11(18)4-3-6-19-12/h3-7,9,26H,8H2,1-2H3,(H,21,23,24)/t17-/m0/s1.
What are the key properties of (1S)-1-[5-[[1-[(3-fluoro-2-pyridinyl)methyl]pyrazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol?
(1S)-1-[5-[[1-[(3-fluoro-2-pyridinyl)methyl]pyrazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol has a molecular weight of 417.50 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-[[1-[(3-fluoro-2-pyridinyl)methyl]pyrazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol is sourced from PubChem (CID 56951326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).