N-[[(3S,3aR,7aR)-5-acetyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1,3-thiazole-4-carboxamide

C14H19N3O3S — CID 155874525

IUPACN-[[(3S,3aR,7aR)-5-acetyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1,3-thiazole-4-carboxamide
SMILESCC(=O)N1CC[C@H]2CO[C@H](CNC(=O)c3cscn3)[C@H]2C1
InChIInChI=1S/C14H19N3O3S/c1-9(18)17-3-2-10-6-20-13(11(10)5-17)4-15-14(19)12-7-21-8-16-12/h7-8,10-11,13H,2-6H2,1H3,(H,15,19)/t10-,11-,13+/m0/s1
InChIKeyOPGKSSKLEYCKHB-GMXVVIOVSA-N
MW309.39 g/mol
LogP0.76
Rot. Bonds3

About N-[[(3S,3aR,7aR)-5-acetyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1,3-thiazole-4-carboxamide

N-[[(3S,3aR,7aR)-5-acetyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 155874525) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is N-[[(3S,3aR,7aR)-5-acetyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[[(3S,3aR,7aR)-5-acetyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1,3-thiazole-4-carboxamide
PubChem CID155874525
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC NameN-[[(3S,3aR,7aR)-5-acetyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1,3-thiazole-4-carboxamide
SMILESCC(=O)N1CC[C@H]2CO[C@H](CNC(=O)c3cscn3)[C@H]2C1
InChIInChI=1S/C14H19N3O3S/c1-9(18)17-3-2-10-6-20-13(11(10)5-17)4-15-14(19)12-7-21-8-16-12/h7-8,10-11,13H,2-6H2,1H3,(H,15,19)/t10-,11-,13+/m0/s1
InChIKeyOPGKSSKLEYCKHB-GMXVVIOVSA-N
XLogP0.76
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[(3S,3aR,7aR)-5-acetyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1,3-thiazole-4-carboxamide with MolForge

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Related Compounds

N-[[(1S,3aS,7aS)-5-(cyclopropylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-1,3-thiazole-4-carboxamide
CID 97459865
N-[(1-methylpiperidin-3-yl)methyl]-1,3-thiazole-4-carboxamide
CID 63049614
[3-(methylaminomethyl)pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 63263187
N-[[(3S,3aR,7aR)-5-(3-acetyl-1H-pyrazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide
CID 131689629
[(3S)-3-methylpyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 143704110
methyl 1-(1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylate
CID 78925984
N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxamide
CID 63048022
N-[(1-pent-2-ynylpiperidin-4-yl)methyl]-1,3-thiazole-4-carboxamide
CID 131950069
N-[[(3S,3aR,7aR)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]furan-2-carboxamide
CID 124817615
4-[(1,3-thiazole-4-carbonylamino)methyl]cyclohexane-1-carboxylic acid
CID 79526408
N-[(3-chlorocyclopentyl)methyl]-1,3-thiazole-4-carboxamide
CID 106127398
N-[[(3R,3aS,7aS)-5-(pyridazine-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide
CID 124783758

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,3aR,7aR)-5-acetyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[[(3S,3aR,7aR)-5-acetyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1,3-thiazole-4-carboxamide (CID 155874525) is N-[[(3S,3aR,7aR)-5-acetyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[[(3S,3aR,7aR)-5-acetyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[[(3S,3aR,7aR)-5-acetyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1,3-thiazole-4-carboxamide is CC(=O)N1CC[C@H]2CO[C@H](CNC(=O)c3cscn3)[C@H]2C1.
What is the InChIKey of N-[[(3S,3aR,7aR)-5-acetyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is OPGKSSKLEYCKHB-GMXVVIOVSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-9(18)17-3-2-10-6-20-13(11(10)5-17)4-15-14(19)12-7-21-8-16-12/h7-8,10-11,13H,2-6H2,1H3,(H,15,19)/t10-,11-,13+/m0/s1.
What are the key properties of N-[[(3S,3aR,7aR)-5-acetyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1,3-thiazole-4-carboxamide?
N-[[(3S,3aR,7aR)-5-acetyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 309.39 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,3aR,7aR)-5-acetyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 155874525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).