1-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine 4,4-dioxide

C16H21N3O3S2 — CID 128704486

IUPAC1-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine 4,4-dioxide
SMILESCn1cc(-c2ccc(CN3CCS(=O)(=O)C4COCCC43)s2)cn1
InChIInChI=1S/C16H21N3O3S2/c1-18-9-12(8-17-18)15-3-2-13(23-15)10-19-5-7-24(20,21)16-11-22-6-4-14(16)19/h2-3,8-9,14,16H,4-7,10-11H2,1H3
InChIKeyQKTIENWGEVKODM-UHFFFAOYSA-N
MW367.50 g/mol
LogP1.54
Rot. Bonds3

About 1-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine 4,4-dioxide

1-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine 4,4-dioxide (PubChem CID 128704486) has the molecular formula C16H21N3O3S2 and a molecular weight of 367.50 g/mol. Its IUPAC name is 1-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine 4,4-dioxide.

Molecular Properties

Compound Name1-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine 4,4-dioxide
PubChem CID128704486
Molecular FormulaC16H21N3O3S2
Molecular Weight367.50 g/mol
Exact Mass367.10
IUPAC Name1-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine 4,4-dioxide
SMILESCn1cc(-c2ccc(CN3CCS(=O)(=O)C4COCCC43)s2)cn1
InChIInChI=1S/C16H21N3O3S2/c1-18-9-12(8-17-18)15-3-2-13(23-15)10-19-5-7-24(20,21)16-11-22-6-4-14(16)19/h2-3,8-9,14,16H,4-7,10-11H2,1H3
InChIKeyQKTIENWGEVKODM-UHFFFAOYSA-N
XLogP1.54
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine 4,4-dioxide with MolForge

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Related Compounds

2,3-dimethyl-1-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]piperazine
CID 120843259
2-methyl-1-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]piperazine
CID 120837052
(3S)-1-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]pyrrolidin-3-amine
CID 120836296
1-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]piperazine;hydrochloride
CID 120833629
[1-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]pyrrolidin-3-yl]methanamine;hydrochloride
CID 120837708
N-methyl-1-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]piperidin-3-amine;hydrochloride
CID 120837932
1-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 122041089
1-[1-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]pyrrolidin-3-yl]piperazine
CID 120967450
N-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]ethanamine
CID 79778925
N-methyl-N-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]piperidin-4-amine
CID 120835285
(4,4-dioxo-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl)-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]methanone
CID 128669706
(3aR,6aS)-4-(1-methylpyrazol-4-yl)-1-[(5-methylthiophen-2-yl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 124819401

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine 4,4-dioxide?
The IUPAC name of 1-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine 4,4-dioxide (CID 128704486) is 1-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine 4,4-dioxide.
What is the SMILES notation for 1-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine 4,4-dioxide?
The canonical SMILES for 1-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine 4,4-dioxide is Cn1cc(-c2ccc(CN3CCS(=O)(=O)C4COCCC43)s2)cn1.
What is the InChIKey of 1-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine 4,4-dioxide?
The InChIKey is QKTIENWGEVKODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S2/c1-18-9-12(8-17-18)15-3-2-13(23-15)10-19-5-7-24(20,21)16-11-22-6-4-14(16)19/h2-3,8-9,14,16H,4-7,10-11H2,1H3.
What are the key properties of 1-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine 4,4-dioxide?
1-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine 4,4-dioxide has a molecular weight of 367.50 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine 4,4-dioxide is sourced from PubChem (CID 128704486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).