(3S,4aS,8aR)-6-(1-methyl-1,2,4-triazole-3-carbonyl)-N-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide

C18H23N5O3S — CID 131689039

IUPAC(3S,4aS,8aR)-6-(1-methyl-1,2,4-triazole-3-carbonyl)-N-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide
SMILESCn1cnc(C(=O)N2CC[C@H]3OC[C@@H](C(=O)NCc4cccs4)C[C@H]3C2)n1
InChIInChI=1S/C18H23N5O3S/c1-22-11-20-16(21-22)18(25)23-5-4-15-12(9-23)7-13(10-26-15)17(24)19-8-14-3-2-6-27-14/h2-3,6,11-13,15H,4-5,7-10H2,1H3,(H,19,24)/t12-,13-,15+/m0/s1
InChIKeyQDERKTMIVGKZRL-KCQAQPDRSA-N
MW389.48 g/mol
LogP1.06
Rot. Bonds4

About (3S,4aS,8aR)-6-(1-methyl-1,2,4-triazole-3-carbonyl)-N-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide

(3S,4aS,8aR)-6-(1-methyl-1,2,4-triazole-3-carbonyl)-N-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide (PubChem CID 131689039) has the molecular formula C18H23N5O3S and a molecular weight of 389.48 g/mol. Its IUPAC name is (3S,4aS,8aR)-6-(1-methyl-1,2,4-triazole-3-carbonyl)-N-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name(3S,4aS,8aR)-6-(1-methyl-1,2,4-triazole-3-carbonyl)-N-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide
PubChem CID131689039
Molecular FormulaC18H23N5O3S
Molecular Weight389.48 g/mol
Exact Mass389.15
IUPAC Name(3S,4aS,8aR)-6-(1-methyl-1,2,4-triazole-3-carbonyl)-N-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide
SMILESCn1cnc(C(=O)N2CC[C@H]3OC[C@@H](C(=O)NCc4cccs4)C[C@H]3C2)n1
InChIInChI=1S/C18H23N5O3S/c1-22-11-20-16(21-22)18(25)23-5-4-15-12(9-23)7-13(10-26-15)17(24)19-8-14-3-2-6-27-14/h2-3,6,11-13,15H,4-5,7-10H2,1H3,(H,19,24)/t12-,13-,15+/m0/s1
InChIKeyQDERKTMIVGKZRL-KCQAQPDRSA-N
XLogP1.06
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S,4aS,8aR)-6-(1-methyl-1,2,4-triazole-3-carbonyl)-N-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide with MolForge

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Related Compounds

(3S,4aS,8aR)-6-(1H-pyrazole-5-carbonyl)-N-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide
CID 131689077
(3R,4aR,8aS)-6-methyl-N-(2-thiophen-2-ylethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide
CID 97366438
(3R,4aR,8aS)-6-prop-2-enyl-N-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155828187
1-pyrrolidin-1-ylsulfonyl-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
CID 3242699
1-(thiophene-2-carbonyl)-N-(thiophen-2-ylmethyl)azetidine-3-carboxamide
CID 90511056
(3R)-1-(3,5-dimethylbenzoyl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 94082845
1-[(6S)-6-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-1-carbonyl]-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
CID 99756145
(3R)-1-N-phenyl-3-N-(thiophen-2-ylmethyl)piperidine-1,3-dicarboxamide
CID 7435297
1-methyl-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide
CID 115177787
5-cyclopentyl-1-methyl-N-(thiophen-2-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxamide
CID 131646186
(3aR,5R,7aR)-1-(2-methoxyethyl)-N-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 97387916
(3R)-3-phenyl-N-(thiophen-2-ylmethyl)pyrrolidine-1-carboxamide
CID 51895132

Frequently Asked Questions

What is the IUPAC name of (3S,4aS,8aR)-6-(1-methyl-1,2,4-triazole-3-carbonyl)-N-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide?
The IUPAC name of (3S,4aS,8aR)-6-(1-methyl-1,2,4-triazole-3-carbonyl)-N-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide (CID 131689039) is (3S,4aS,8aR)-6-(1-methyl-1,2,4-triazole-3-carbonyl)-N-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide.
What is the SMILES notation for (3S,4aS,8aR)-6-(1-methyl-1,2,4-triazole-3-carbonyl)-N-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide?
The canonical SMILES for (3S,4aS,8aR)-6-(1-methyl-1,2,4-triazole-3-carbonyl)-N-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide is Cn1cnc(C(=O)N2CC[C@H]3OC[C@@H](C(=O)NCc4cccs4)C[C@H]3C2)n1.
What is the InChIKey of (3S,4aS,8aR)-6-(1-methyl-1,2,4-triazole-3-carbonyl)-N-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide?
The InChIKey is QDERKTMIVGKZRL-KCQAQPDRSA-N. The full InChI is InChI=1S/C18H23N5O3S/c1-22-11-20-16(21-22)18(25)23-5-4-15-12(9-23)7-13(10-26-15)17(24)19-8-14-3-2-6-27-14/h2-3,6,11-13,15H,4-5,7-10H2,1H3,(H,19,24)/t12-,13-,15+/m0/s1.
What are the key properties of (3S,4aS,8aR)-6-(1-methyl-1,2,4-triazole-3-carbonyl)-N-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide?
(3S,4aS,8aR)-6-(1-methyl-1,2,4-triazole-3-carbonyl)-N-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide has a molecular weight of 389.48 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aS,8aR)-6-(1-methyl-1,2,4-triazole-3-carbonyl)-N-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide is sourced from PubChem (CID 131689039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).