N-[(3S,3aR,6aS)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide

C14H14FN5O2S — CID 97386644

IUPACN-[(3S,3aR,6aS)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide
SMILESO=C(N[C@@H]1CN(c2ncc(F)cn2)[C@@H]2COC[C@@H]21)c1cscn1
InChIInChI=1S/C14H14FN5O2S/c15-8-1-16-14(17-2-8)20-3-10(9-4-22-5-12(9)20)19-13(21)11-6-23-7-18-11/h1-2,6-7,9-10,12H,3-5H2,(H,19,21)/t9-,10-,12-/m1/s1
InChIKeyQRWHTSGMMBIGMZ-CKYFFXLPSA-N
MW335.36 g/mol
LogP0.71
Rot. Bonds3

About N-[(3S,3aR,6aS)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide

N-[(3S,3aR,6aS)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide (PubChem CID 97386644) has the molecular formula C14H14FN5O2S and a molecular weight of 335.36 g/mol. Its IUPAC name is N-[(3S,3aR,6aS)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3S,3aR,6aS)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide
PubChem CID97386644
Molecular FormulaC14H14FN5O2S
Molecular Weight335.36 g/mol
Exact Mass335.09
IUPAC NameN-[(3S,3aR,6aS)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide
SMILESO=C(N[C@@H]1CN(c2ncc(F)cn2)[C@@H]2COC[C@@H]21)c1cscn1
InChIInChI=1S/C14H14FN5O2S/c15-8-1-16-14(17-2-8)20-3-10(9-4-22-5-12(9)20)19-13(21)11-6-23-7-18-11/h1-2,6-7,9-10,12H,3-5H2,(H,19,21)/t9-,10-,12-/m1/s1
InChIKeyQRWHTSGMMBIGMZ-CKYFFXLPSA-N
XLogP0.71
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(3S,3aR,6aS)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3S,3aR,6aS)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(3S,3aR,6aS)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide (CID 97386644) is N-[(3S,3aR,6aS)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(3S,3aR,6aS)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(3S,3aR,6aS)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide is O=C(N[C@@H]1CN(c2ncc(F)cn2)[C@@H]2COC[C@@H]21)c1cscn1.
What is the InChIKey of N-[(3S,3aR,6aS)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is QRWHTSGMMBIGMZ-CKYFFXLPSA-N. The full InChI is InChI=1S/C14H14FN5O2S/c15-8-1-16-14(17-2-8)20-3-10(9-4-22-5-12(9)20)19-13(21)11-6-23-7-18-11/h1-2,6-7,9-10,12H,3-5H2,(H,19,21)/t9-,10-,12-/m1/s1.
What are the key properties of N-[(3S,3aR,6aS)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide?
N-[(3S,3aR,6aS)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 335.36 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,3aR,6aS)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 97386644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).