(3S)-1-[[[5-[(3,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-hydroxymethyl]pyrrolidin-3-ol

C14H16F2N4O2S — CID 167288045

IUPAC(3S)-1-[[[5-[(3,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-hydroxymethyl]pyrrolidin-3-ol
SMILESOC(Nc1nnc(Cc2cc(F)cc(F)c2)s1)N1CC[C@H](O)C1
InChIInChI=1S/C14H16F2N4O2S/c15-9-3-8(4-10(16)6-9)5-12-18-19-13(23-12)17-14(22)20-2-1-11(21)7-20/h3-4,6,11,14,21-22H,1-2,5,7H2,(H,17,19)/t11-,14?/m0/s1
InChIKeyGJHXICAAIIBZHU-ZSOXZCCMSA-N
MW342.37 g/mol
LogP1.16
Rot. Bonds5

About (3S)-1-[[[5-[(3,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-hydroxymethyl]pyrrolidin-3-ol

(3S)-1-[[[5-[(3,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-hydroxymethyl]pyrrolidin-3-ol (PubChem CID 167288045) has the molecular formula C14H16F2N4O2S and a molecular weight of 342.37 g/mol. Its IUPAC name is (3S)-1-[[[5-[(3,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-hydroxymethyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[[[5-[(3,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-hydroxymethyl]pyrrolidin-3-ol
PubChem CID167288045
Molecular FormulaC14H16F2N4O2S
Molecular Weight342.37 g/mol
Exact Mass342.10
IUPAC Name(3S)-1-[[[5-[(3,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-hydroxymethyl]pyrrolidin-3-ol
SMILESOC(Nc1nnc(Cc2cc(F)cc(F)c2)s1)N1CC[C@H](O)C1
InChIInChI=1S/C14H16F2N4O2S/c15-9-3-8(4-10(16)6-9)5-12-18-19-13(23-12)17-14(22)20-2-1-11(21)7-20/h3-4,6,11,14,21-22H,1-2,5,7H2,(H,17,19)/t11-,14?/m0/s1
InChIKeyGJHXICAAIIBZHU-ZSOXZCCMSA-N
XLogP1.16
TPSA81.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[[5-[(3,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-hydroxymethyl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[[[5-[(3,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-hydroxymethyl]pyrrolidin-3-ol (CID 167288045) is (3S)-1-[[[5-[(3,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-hydroxymethyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[[[5-[(3,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-hydroxymethyl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[[[5-[(3,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-hydroxymethyl]pyrrolidin-3-ol is OC(Nc1nnc(Cc2cc(F)cc(F)c2)s1)N1CC[C@H](O)C1.
What is the InChIKey of (3S)-1-[[[5-[(3,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-hydroxymethyl]pyrrolidin-3-ol?
The InChIKey is GJHXICAAIIBZHU-ZSOXZCCMSA-N. The full InChI is InChI=1S/C14H16F2N4O2S/c15-9-3-8(4-10(16)6-9)5-12-18-19-13(23-12)17-14(22)20-2-1-11(21)7-20/h3-4,6,11,14,21-22H,1-2,5,7H2,(H,17,19)/t11-,14?/m0/s1.
What are the key properties of (3S)-1-[[[5-[(3,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-hydroxymethyl]pyrrolidin-3-ol?
(3S)-1-[[[5-[(3,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-hydroxymethyl]pyrrolidin-3-ol has a molecular weight of 342.37 g/mol, XLogP of 1.16, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[[5-[(3,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-hydroxymethyl]pyrrolidin-3-ol is sourced from PubChem (CID 167288045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).