N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[(2R)-oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide

C17H20N4O4S2 — CID 70770381

IUPACN-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[(2R)-oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESCc1nnc(NS(=O)(=O)c2ccc3c(c2)CN(C(=O)[C@H]2CCCO2)CC3)s1
InChIInChI=1S/C17H20N4O4S2/c1-11-18-19-17(26-11)20-27(23,24)14-5-4-12-6-7-21(10-13(12)9-14)16(22)15-3-2-8-25-15/h4-5,9,15H,2-3,6-8,10H2,1H3,(H,19,20)/t15-/m1/s1
InChIKeyAAPHARDUIHHNPY-OAHLLOKOSA-N
MW408.51 g/mol
LogP1.71
Rot. Bonds4

About N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[(2R)-oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide

N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[(2R)-oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide (PubChem CID 70770381) has the molecular formula C17H20N4O4S2 and a molecular weight of 408.51 g/mol. Its IUPAC name is N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[(2R)-oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide.

Molecular Properties

Compound NameN-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[(2R)-oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
PubChem CID70770381
Molecular FormulaC17H20N4O4S2
Molecular Weight408.51 g/mol
Exact Mass408.09
IUPAC NameN-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[(2R)-oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESCc1nnc(NS(=O)(=O)c2ccc3c(c2)CN(C(=O)[C@H]2CCCO2)CC3)s1
InChIInChI=1S/C17H20N4O4S2/c1-11-18-19-17(26-11)20-27(23,24)14-5-4-12-6-7-21(10-13(12)9-14)16(22)15-3-2-8-25-15/h4-5,9,15H,2-3,6-8,10H2,1H3,(H,19,20)/t15-/m1/s1
InChIKeyAAPHARDUIHHNPY-OAHLLOKOSA-N
XLogP1.71
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[(2R)-oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The IUPAC name of N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[(2R)-oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide (CID 70770381) is N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[(2R)-oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide.
What is the SMILES notation for N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[(2R)-oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The canonical SMILES for N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[(2R)-oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide is Cc1nnc(NS(=O)(=O)c2ccc3c(c2)CN(C(=O)[C@H]2CCCO2)CC3)s1.
What is the InChIKey of N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[(2R)-oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The InChIKey is AAPHARDUIHHNPY-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H20N4O4S2/c1-11-18-19-17(26-11)20-27(23,24)14-5-4-12-6-7-21(10-13(12)9-14)16(22)15-3-2-8-25-15/h4-5,9,15H,2-3,6-8,10H2,1H3,(H,19,20)/t15-/m1/s1.
What are the key properties of N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[(2R)-oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[(2R)-oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide has a molecular weight of 408.51 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[(2R)-oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide is sourced from PubChem (CID 70770381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).