N-[[(3R,3aS,7aS)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide

C13H21N3O3S2 — CID 124782891

IUPACN-[[(3R,3aS,7aS)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NC[C@@H]1OC[C@H]2CCN(Cc3nccs3)C[C@H]21
InChIInChI=1S/C13H21N3O3S2/c1-21(17,18)15-6-12-11-7-16(4-2-10(11)9-19-12)8-13-14-3-5-20-13/h3,5,10-12,15H,2,4,6-9H2,1H3/t10-,11-,12+/m1/s1
InChIKeyKILZCKSEDJROCQ-UTUOFQBUSA-N
MW331.46 g/mol
LogP0.53
Rot. Bonds5

About N-[[(3R,3aS,7aS)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide

N-[[(3R,3aS,7aS)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide (PubChem CID 124782891) has the molecular formula C13H21N3O3S2 and a molecular weight of 331.46 g/mol. Its IUPAC name is N-[[(3R,3aS,7aS)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[(3R,3aS,7aS)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide
PubChem CID124782891
Molecular FormulaC13H21N3O3S2
Molecular Weight331.46 g/mol
Exact Mass331.10
IUPAC NameN-[[(3R,3aS,7aS)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NC[C@@H]1OC[C@H]2CCN(Cc3nccs3)C[C@H]21
InChIInChI=1S/C13H21N3O3S2/c1-21(17,18)15-6-12-11-7-16(4-2-10(11)9-19-12)8-13-14-3-5-20-13/h3,5,10-12,15H,2,4,6-9H2,1H3/t10-,11-,12+/m1/s1
InChIKeyKILZCKSEDJROCQ-UTUOFQBUSA-N
XLogP0.53
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[(3R,3aS,7aS)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(3R,3aS,7aS)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[(3R,3aS,7aS)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide (CID 124782891) is N-[[(3R,3aS,7aS)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[(3R,3aS,7aS)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[(3R,3aS,7aS)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide is CS(=O)(=O)NC[C@@H]1OC[C@H]2CCN(Cc3nccs3)C[C@H]21.
What is the InChIKey of N-[[(3R,3aS,7aS)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide?
The InChIKey is KILZCKSEDJROCQ-UTUOFQBUSA-N. The full InChI is InChI=1S/C13H21N3O3S2/c1-21(17,18)15-6-12-11-7-16(4-2-10(11)9-19-12)8-13-14-3-5-20-13/h3,5,10-12,15H,2,4,6-9H2,1H3/t10-,11-,12+/m1/s1.
What are the key properties of N-[[(3R,3aS,7aS)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide?
N-[[(3R,3aS,7aS)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide has a molecular weight of 331.46 g/mol, XLogP of 0.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R,3aS,7aS)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide is sourced from PubChem (CID 124782891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).