N-[(3S,3aS,7aS)-1-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide

C12H17N3O2S — CID 98777443

IUPACN-[(3S,3aS,7aS)-1-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide
SMILESCN1C[C@H](NC(=O)c2cscn2)[C@@H]2OCCC[C@@H]21
InChIInChI=1S/C12H17N3O2S/c1-15-5-8(11-10(15)3-2-4-17-11)14-12(16)9-6-18-7-13-9/h6-8,10-11H,2-5H2,1H3,(H,14,16)/t8-,10-,11-/m0/s1
InChIKeyNLFNKRQBUIZIKO-LSJOCFKGSA-N
MW267.35 g/mol
LogP0.73
Rot. Bonds2

About N-[(3S,3aS,7aS)-1-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide

N-[(3S,3aS,7aS)-1-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide (PubChem CID 98777443) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is N-[(3S,3aS,7aS)-1-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3S,3aS,7aS)-1-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide
PubChem CID98777443
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC NameN-[(3S,3aS,7aS)-1-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide
SMILESCN1C[C@H](NC(=O)c2cscn2)[C@@H]2OCCC[C@@H]21
InChIInChI=1S/C12H17N3O2S/c1-15-5-8(11-10(15)3-2-4-17-11)14-12(16)9-6-18-7-13-9/h6-8,10-11H,2-5H2,1H3,(H,14,16)/t8-,10-,11-/m0/s1
InChIKeyNLFNKRQBUIZIKO-LSJOCFKGSA-N
XLogP0.73
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(3S,3aS,7aS)-1-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,3aS,7aS)-1-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(3S,3aS,7aS)-1-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide (CID 98777443) is N-[(3S,3aS,7aS)-1-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(3S,3aS,7aS)-1-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(3S,3aS,7aS)-1-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide is CN1C[C@H](NC(=O)c2cscn2)[C@@H]2OCCC[C@@H]21.
What is the InChIKey of N-[(3S,3aS,7aS)-1-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is NLFNKRQBUIZIKO-LSJOCFKGSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-15-5-8(11-10(15)3-2-4-17-11)14-12(16)9-6-18-7-13-9/h6-8,10-11H,2-5H2,1H3,(H,14,16)/t8-,10-,11-/m0/s1.
What are the key properties of N-[(3S,3aS,7aS)-1-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide?
N-[(3S,3aS,7aS)-1-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 267.35 g/mol, XLogP of 0.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,3aS,7aS)-1-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 98777443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).