N-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)methyl]-6,7-dihydro-5H-pyrano[3,2-c][1,2]thiazole-3-sulfonamide

C19H23N3O3S2 — CID 167303957

IUPACN-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)methyl]-6,7-dihydro-5H-pyrano[3,2-c][1,2]thiazole-3-sulfonamide
SMILESO=S(=O)(NCNc1c2c(cc3c1CCC3)CCC2)c1snc2c1OCCC2
InChIInChI=1S/C19H23N3O3S2/c23-27(24,19-18-16(22-26-19)8-3-9-25-18)21-11-20-17-14-6-1-4-12(14)10-13-5-2-7-15(13)17/h10,20-21H,1-9,11H2
InChIKeyBXMDJZUDVLNENP-UHFFFAOYSA-N
MW405.55 g/mol
LogP2.79
Rot. Bonds5

About N-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)methyl]-6,7-dihydro-5H-pyrano[3,2-c][1,2]thiazole-3-sulfonamide

N-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)methyl]-6,7-dihydro-5H-pyrano[3,2-c][1,2]thiazole-3-sulfonamide (PubChem CID 167303957) has the molecular formula C19H23N3O3S2 and a molecular weight of 405.55 g/mol. Its IUPAC name is N-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)methyl]-6,7-dihydro-5H-pyrano[3,2-c][1,2]thiazole-3-sulfonamide.

Molecular Properties

Compound NameN-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)methyl]-6,7-dihydro-5H-pyrano[3,2-c][1,2]thiazole-3-sulfonamide
PubChem CID167303957
Molecular FormulaC19H23N3O3S2
Molecular Weight405.55 g/mol
Exact Mass405.12
IUPAC NameN-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)methyl]-6,7-dihydro-5H-pyrano[3,2-c][1,2]thiazole-3-sulfonamide
SMILESO=S(=O)(NCNc1c2c(cc3c1CCC3)CCC2)c1snc2c1OCCC2
InChIInChI=1S/C19H23N3O3S2/c23-27(24,19-18-16(22-26-19)8-3-9-25-18)21-11-20-17-14-6-1-4-12(14)10-13-5-2-7-15(13)17/h10,20-21H,1-9,11H2
InChIKeyBXMDJZUDVLNENP-UHFFFAOYSA-N
XLogP2.79
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.55
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)methyl]-6,7-dihydro-5H-pyrano[3,2-c][1,2]thiazole-3-sulfonamide?
The IUPAC name of N-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)methyl]-6,7-dihydro-5H-pyrano[3,2-c][1,2]thiazole-3-sulfonamide (CID 167303957) is N-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)methyl]-6,7-dihydro-5H-pyrano[3,2-c][1,2]thiazole-3-sulfonamide.
What is the SMILES notation for N-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)methyl]-6,7-dihydro-5H-pyrano[3,2-c][1,2]thiazole-3-sulfonamide?
The canonical SMILES for N-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)methyl]-6,7-dihydro-5H-pyrano[3,2-c][1,2]thiazole-3-sulfonamide is O=S(=O)(NCNc1c2c(cc3c1CCC3)CCC2)c1snc2c1OCCC2.
What is the InChIKey of N-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)methyl]-6,7-dihydro-5H-pyrano[3,2-c][1,2]thiazole-3-sulfonamide?
The InChIKey is BXMDJZUDVLNENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3S2/c23-27(24,19-18-16(22-26-19)8-3-9-25-18)21-11-20-17-14-6-1-4-12(14)10-13-5-2-7-15(13)17/h10,20-21H,1-9,11H2.
What are the key properties of N-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)methyl]-6,7-dihydro-5H-pyrano[3,2-c][1,2]thiazole-3-sulfonamide?
N-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)methyl]-6,7-dihydro-5H-pyrano[3,2-c][1,2]thiazole-3-sulfonamide has a molecular weight of 405.55 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)methyl]-6,7-dihydro-5H-pyrano[3,2-c][1,2]thiazole-3-sulfonamide is sourced from PubChem (CID 167303957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).