(4aS,8aS)-1-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine

C16H21N3O2S — CID 97144198

IUPAC(4aS,8aS)-1-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine
SMILESCc1ccc(-c2[nH]ncc2CN2CCS[C@@H]3COCC[C@@H]32)o1
InChIInChI=1S/C16H21N3O2S/c1-11-2-3-14(21-11)16-12(8-17-18-16)9-19-5-7-22-15-10-20-6-4-13(15)19/h2-3,8,13,15H,4-7,9-10H2,1H3,(H,17,18)/t13-,15+/m0/s1
InChIKeyIWHYDJZQOGBHTM-DZGCQCFKSA-N
MW319.43 g/mol
LogP2.68
Rot. Bonds3

About (4aS,8aS)-1-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine

(4aS,8aS)-1-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine (PubChem CID 97144198) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is (4aS,8aS)-1-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine.

Molecular Properties

Compound Name(4aS,8aS)-1-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine
PubChem CID97144198
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name(4aS,8aS)-1-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine
SMILESCc1ccc(-c2[nH]ncc2CN2CCS[C@@H]3COCC[C@@H]32)o1
InChIInChI=1S/C16H21N3O2S/c1-11-2-3-14(21-11)16-12(8-17-18-16)9-19-5-7-22-15-10-20-6-4-13(15)19/h2-3,8,13,15H,4-7,9-10H2,1H3,(H,17,18)/t13-,15+/m0/s1
InChIKeyIWHYDJZQOGBHTM-DZGCQCFKSA-N
XLogP2.68
TPSA54.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-1-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine?
The IUPAC name of (4aS,8aS)-1-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine (CID 97144198) is (4aS,8aS)-1-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine.
What is the SMILES notation for (4aS,8aS)-1-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine?
The canonical SMILES for (4aS,8aS)-1-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine is Cc1ccc(-c2[nH]ncc2CN2CCS[C@@H]3COCC[C@@H]32)o1.
What is the InChIKey of (4aS,8aS)-1-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine?
The InChIKey is IWHYDJZQOGBHTM-DZGCQCFKSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-11-2-3-14(21-11)16-12(8-17-18-16)9-19-5-7-22-15-10-20-6-4-13(15)19/h2-3,8,13,15H,4-7,9-10H2,1H3,(H,17,18)/t13-,15+/m0/s1.
What are the key properties of (4aS,8aS)-1-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine?
(4aS,8aS)-1-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine has a molecular weight of 319.43 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-1-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine is sourced from PubChem (CID 97144198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).