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

C15H17N5O2S — CID 97386645

IUPACN-[(3S,3aR,6aS)-1-(5-methylpyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide
SMILESCc1cnc(N2C[C@@H](NC(=O)c3cscn3)[C@H]3COC[C@H]32)nc1
InChIInChI=1S/C15H17N5O2S/c1-9-2-16-15(17-3-9)20-4-11(10-5-22-6-13(10)20)19-14(21)12-7-23-8-18-12/h2-3,7-8,10-11,13H,4-6H2,1H3,(H,19,21)/t10-,11-,13-/m1/s1
InChIKeyFDSVYFHRAGNVTQ-NQBHXWOUSA-N
MW331.40 g/mol
LogP0.88
Rot. Bonds3

About N-[(3S,3aR,6aS)-1-(5-methylpyrimidin-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-methylpyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide (PubChem CID 97386645) has the molecular formula C15H17N5O2S and a molecular weight of 331.40 g/mol. Its IUPAC name is N-[(3S,3aR,6aS)-1-(5-methylpyrimidin-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-methylpyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide
PubChem CID97386645
Molecular FormulaC15H17N5O2S
Molecular Weight331.40 g/mol
Exact Mass331.11
IUPAC NameN-[(3S,3aR,6aS)-1-(5-methylpyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide
SMILESCc1cnc(N2C[C@@H](NC(=O)c3cscn3)[C@H]3COC[C@H]32)nc1
InChIInChI=1S/C15H17N5O2S/c1-9-2-16-15(17-3-9)20-4-11(10-5-22-6-13(10)20)19-14(21)12-7-23-8-18-12/h2-3,7-8,10-11,13H,4-6H2,1H3,(H,19,21)/t10-,11-,13-/m1/s1
InChIKeyFDSVYFHRAGNVTQ-NQBHXWOUSA-N
XLogP0.88
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3S,3aS,6aR)-1-(5-ethylpyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide
CID 134689487
N-[(3S,3aR,6aS)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155826951
N-[(3S,3aR,6aS)-1-(furan-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155832806
N-[(1S,5R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]-1,3-thiazole-4-carboxamide
CID 92558151
N-(oxolan-3-yl)-1,3-thiazole-4-carboxamide
CID 80713032
N-(4-methoxypyrrolidin-3-yl)-1,3-thiazole-4-carboxamide
CID 76982257
N-(2-propylcyclopropyl)-1,3-thiazole-4-carboxamide
CID 103713530
N-[(3R,4R)-1-cyclopentyl-4-hydroxypyrrolidin-3-yl]-1,3-thiazole-4-carboxamide
CID 110133384
N-[(3R,3aR,7aR)-1-(furan-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide
CID 97387003
3-methyl-4-(1,3-thiazole-4-carbonylamino)oxolane-3-carboxylic acid
CID 66257204
N-[(3R,4R)-4-hydroxy-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide
CID 110133380
N-[(3R,4R)-4-hydroxy-1-[(1-propylpyrazol-4-yl)methyl]pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide
CID 110133407

Frequently Asked Questions

What is the IUPAC name of N-[(3S,3aR,6aS)-1-(5-methylpyrimidin-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-methylpyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide (CID 97386645) is N-[(3S,3aR,6aS)-1-(5-methylpyrimidin-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-methylpyrimidin-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-methylpyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide is Cc1cnc(N2C[C@@H](NC(=O)c3cscn3)[C@H]3COC[C@H]32)nc1.
What is the InChIKey of N-[(3S,3aR,6aS)-1-(5-methylpyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is FDSVYFHRAGNVTQ-NQBHXWOUSA-N. The full InChI is InChI=1S/C15H17N5O2S/c1-9-2-16-15(17-3-9)20-4-11(10-5-22-6-13(10)20)19-14(21)12-7-23-8-18-12/h2-3,7-8,10-11,13H,4-6H2,1H3,(H,19,21)/t10-,11-,13-/m1/s1.
What are the key properties of N-[(3S,3aR,6aS)-1-(5-methylpyrimidin-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-methylpyrimidin-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 331.40 g/mol, XLogP of 0.88, 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-methylpyrimidin-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 97386645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).