(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

C18H22N4O3S — CID 131689077

IUPAC(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
SMILESO=C(NCc1cccs1)[C@@H]1CO[C@@H]2CCN(C(=O)c3ccn[nH]3)C[C@@H]2C1
InChIInChI=1S/C18H22N4O3S/c23-17(19-9-14-2-1-7-26-14)13-8-12-10-22(6-4-16(12)25-11-13)18(24)15-3-5-20-21-15/h1-3,5,7,12-13,16H,4,6,8-11H2,(H,19,23)(H,20,21)/t12-,13-,16+/m0/s1
InChIKeyAQYZOLHPRXXIDA-HEHGZKQESA-N
MW374.47 g/mol
LogP1.65
Rot. Bonds4

About (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

(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 (PubChem CID 131689077) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID131689077
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Name(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
SMILESO=C(NCc1cccs1)[C@@H]1CO[C@@H]2CCN(C(=O)c3ccn[nH]3)C[C@@H]2C1
InChIInChI=1S/C18H22N4O3S/c23-17(19-9-14-2-1-7-26-14)13-8-12-10-22(6-4-16(12)25-11-13)18(24)15-3-5-20-21-15/h1-3,5,7,12-13,16H,4,6,8-11H2,(H,19,23)(H,20,21)/t12-,13-,16+/m0/s1
InChIKeyAQYZOLHPRXXIDA-HEHGZKQESA-N
XLogP1.65
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
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
1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl(1H-pyrazol-5-yl)methanone
CID 131643393
[(3S)-3-hydroxypyrrolidin-1-yl]-(1H-pyrazol-5-yl)methanone
CID 79029409
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-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 97044232
(3R)-1-N-phenyl-3-N-(thiophen-2-ylmethyl)piperidine-1,3-dicarboxamide
CID 7435297
(3R)-1-(3,5-dimethylbenzoyl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 94082845
(3S,4aS,8aR)-6-acetyl-N-pyridin-3-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide
CID 155876548

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(NCc1cccs1)[C@@H]1CO[C@@H]2CCN(C(=O)c3ccn[nH]3)C[C@@H]2C1.
What is the InChIKey of (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?
The InChIKey is AQYZOLHPRXXIDA-HEHGZKQESA-N. The full InChI is InChI=1S/C18H22N4O3S/c23-17(19-9-14-2-1-7-26-14)13-8-12-10-22(6-4-16(12)25-11-13)18(24)15-3-5-20-21-15/h1-3,5,7,12-13,16H,4,6,8-11H2,(H,19,23)(H,20,21)/t12-,13-,16+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 374.47 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 131689077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).