(4R,4aS,8aR)-N-(thiophen-2-ylmethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrano[3,2-c]pyridine-4-carboxamide;hydrochloride

C14H21ClN2O2S — CID 155852049

IUPAC(4R,4aS,8aR)-N-(thiophen-2-ylmethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrano[3,2-c]pyridine-4-carboxamide;hydrochloride
SMILESCl.O=C(NCc1cccs1)[C@@H]1CCO[C@@H]2CCNC[C@@H]21
InChIInChI=1S/C14H20N2O2S.ClH/c17-14(16-8-10-2-1-7-19-10)11-4-6-18-13-3-5-15-9-12(11)13;/h1-2,7,11-13,15H,3-6,8-9H2,(H,16,17);1H/t11-,12-,13-;/m1./s1
InChIKeyHMJKUOJUXWUQBN-NLPVPVDASA-N
MW316.85 g/mol
LogP1.80
Rot. Bonds3

About (4R,4aS,8aR)-N-(thiophen-2-ylmethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrano[3,2-c]pyridine-4-carboxamide;hydrochloride

(4R,4aS,8aR)-N-(thiophen-2-ylmethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrano[3,2-c]pyridine-4-carboxamide;hydrochloride (PubChem CID 155852049) has the molecular formula C14H21ClN2O2S and a molecular weight of 316.85 g/mol. Its IUPAC name is (4R,4aS,8aR)-N-(thiophen-2-ylmethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrano[3,2-c]pyridine-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name(4R,4aS,8aR)-N-(thiophen-2-ylmethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrano[3,2-c]pyridine-4-carboxamide;hydrochloride
PubChem CID155852049
Molecular FormulaC14H21ClN2O2S
Molecular Weight316.85 g/mol
Exact Mass316.10
IUPAC Name(4R,4aS,8aR)-N-(thiophen-2-ylmethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrano[3,2-c]pyridine-4-carboxamide;hydrochloride
SMILESCl.O=C(NCc1cccs1)[C@@H]1CCO[C@@H]2CCNC[C@@H]21
InChIInChI=1S/C14H20N2O2S.ClH/c17-14(16-8-10-2-1-7-19-10)11-4-6-18-13-3-5-15-9-12(11)13;/h1-2,7,11-13,15H,3-6,8-9H2,(H,16,17);1H/t11-,12-,13-;/m1./s1
InChIKeyHMJKUOJUXWUQBN-NLPVPVDASA-N
XLogP1.80
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.85
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4R,4aS,8aR)-N-(thiophen-2-ylmethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrano[3,2-c]pyridine-4-carboxamide;hydrochloride with MolForge

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Related Compounds

(4R,4aR,8aR)-6-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide
CID 97388710
(3R)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 81123819
1-methyl-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide
CID 115177787
(4R,4aS,8aR)-6-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155861806
1-(azepan-3-yl)-3-(thiophen-2-ylmethyl)urea
CID 117235910
(2S,3S)-2-(1-ethylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)oxolane-3-carboxamide
CID 129005643
(2R)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 93263831
3-methyl-N-(2-thiophen-2-ylethyl)piperidine-4-carboxamide
CID 114278796
3-(thiophen-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 3681927
2-[propyl(pyrrolidin-3-yl)amino]-N-(thiophen-2-ylmethyl)acetamide;hydrochloride
CID 119921790
4-benzoyl-N-(thiophen-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (4R,4aS,8aR)-N-(thiophen-2-ylmethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrano[3,2-c]pyridine-4-carboxamide;hydrochloride?
The IUPAC name of (4R,4aS,8aR)-N-(thiophen-2-ylmethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrano[3,2-c]pyridine-4-carboxamide;hydrochloride (CID 155852049) is (4R,4aS,8aR)-N-(thiophen-2-ylmethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrano[3,2-c]pyridine-4-carboxamide;hydrochloride.
What is the SMILES notation for (4R,4aS,8aR)-N-(thiophen-2-ylmethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrano[3,2-c]pyridine-4-carboxamide;hydrochloride?
The canonical SMILES for (4R,4aS,8aR)-N-(thiophen-2-ylmethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrano[3,2-c]pyridine-4-carboxamide;hydrochloride is Cl.O=C(NCc1cccs1)[C@@H]1CCO[C@@H]2CCNC[C@@H]21.
What is the InChIKey of (4R,4aS,8aR)-N-(thiophen-2-ylmethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrano[3,2-c]pyridine-4-carboxamide;hydrochloride?
The InChIKey is HMJKUOJUXWUQBN-NLPVPVDASA-N. The full InChI is InChI=1S/C14H20N2O2S.ClH/c17-14(16-8-10-2-1-7-19-10)11-4-6-18-13-3-5-15-9-12(11)13;/h1-2,7,11-13,15H,3-6,8-9H2,(H,16,17);1H/t11-,12-,13-;/m1./s1.
What are the key properties of (4R,4aS,8aR)-N-(thiophen-2-ylmethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrano[3,2-c]pyridine-4-carboxamide;hydrochloride?
(4R,4aS,8aR)-N-(thiophen-2-ylmethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrano[3,2-c]pyridine-4-carboxamide;hydrochloride has a molecular weight of 316.85 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,8aR)-N-(thiophen-2-ylmethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrano[3,2-c]pyridine-4-carboxamide;hydrochloride is sourced from PubChem (CID 155852049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).