N-[[(2S)-oxolan-2-yl]methyl]-N-[(3S)-thiolan-3-yl]isoquinoline-1-carboxamide

C19H22N2O2S — CID 95326524

IUPACN-[[(2S)-oxolan-2-yl]methyl]-N-[(3S)-thiolan-3-yl]isoquinoline-1-carboxamide
SMILESO=C(c1nccc2ccccc12)N(C[C@@H]1CCCO1)[C@H]1CCSC1
InChIInChI=1S/C19H22N2O2S/c22-19(18-17-6-2-1-4-14(17)7-9-20-18)21(15-8-11-24-13-15)12-16-5-3-10-23-16/h1-2,4,6-7,9,15-16H,3,5,8,10-13H2/t15-,16-/m0/s1
InChIKeyATKWMWUBNASWTJ-HOTGVXAUSA-N
MW342.46 g/mol
LogP3.36
Rot. Bonds4

About N-[[(2S)-oxolan-2-yl]methyl]-N-[(3S)-thiolan-3-yl]isoquinoline-1-carboxamide

N-[[(2S)-oxolan-2-yl]methyl]-N-[(3S)-thiolan-3-yl]isoquinoline-1-carboxamide (PubChem CID 95326524) has the molecular formula C19H22N2O2S and a molecular weight of 342.46 g/mol. Its IUPAC name is N-[[(2S)-oxolan-2-yl]methyl]-N-[(3S)-thiolan-3-yl]isoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-[[(2S)-oxolan-2-yl]methyl]-N-[(3S)-thiolan-3-yl]isoquinoline-1-carboxamide
PubChem CID95326524
Molecular FormulaC19H22N2O2S
Molecular Weight342.46 g/mol
Exact Mass342.14
IUPAC NameN-[[(2S)-oxolan-2-yl]methyl]-N-[(3S)-thiolan-3-yl]isoquinoline-1-carboxamide
SMILESO=C(c1nccc2ccccc12)N(C[C@@H]1CCCO1)[C@H]1CCSC1
InChIInChI=1S/C19H22N2O2S/c22-19(18-17-6-2-1-4-14(17)7-9-20-18)21(15-8-11-24-13-15)12-16-5-3-10-23-16/h1-2,4,6-7,9,15-16H,3,5,8,10-13H2/t15-,16-/m0/s1
InChIKeyATKWMWUBNASWTJ-HOTGVXAUSA-N
XLogP3.36
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(2S)-oxolan-2-yl]methyl]-N-[(3R)-thiolan-3-yl]-1H-indazole-3-carboxamide
CID 97083951
N-[[(2S)-oxolan-2-yl]methyl]-N-[(3S)-thiolan-3-yl]-1H-indazole-3-carboxamide
CID 97083953
2-(2-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]-N-[(3R)-thiolan-3-yl]-1,3-thiazole-5-carboxamide
CID 95192653
5-chloro-N-[[(2S)-oxolan-2-yl]methyl]-N-[(3R)-thiolan-3-yl]pyridine-2-carboxamide
CID 97078581
5-[[(2R)-oxolan-2-yl]methyl-[(3R)-thiolan-3-yl]carbamoyl]pyridine-2-carboxylic acid
CID 125153508
N-[[(2R)-oxolan-2-yl]methyl]-N-[(3S)-thiolan-3-yl]-1H-indazole-7-carboxamide
CID 97079734
N-[[(2R)-oxolan-2-yl]methyl]-3-phenyl-N-[(3R)-thiolan-3-yl]prop-2-ynamide
CID 96569970
5-bromo-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)furan-2-carboxamide
CID 55613442
4-methyl-N-[[(2S)-oxolan-2-yl]methyl]-N-[(3S)-thiolan-3-yl]thiophene-3-carboxamide
CID 97008483
5-chloro-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)-1,3,4-thiadiazole-2-carboxamide
CID 80625955
5-methyl-N-[[(2S)-oxolan-2-yl]methyl]-N-[(3R)-thiolan-3-yl]pyridine-3-carboxamide
CID 96562097
3,5-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]-N-[(3R)-thiolan-3-yl]-1H-pyrrole-2-carboxamide
CID 97067533

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-oxolan-2-yl]methyl]-N-[(3S)-thiolan-3-yl]isoquinoline-1-carboxamide?
The IUPAC name of N-[[(2S)-oxolan-2-yl]methyl]-N-[(3S)-thiolan-3-yl]isoquinoline-1-carboxamide (CID 95326524) is N-[[(2S)-oxolan-2-yl]methyl]-N-[(3S)-thiolan-3-yl]isoquinoline-1-carboxamide.
What is the SMILES notation for N-[[(2S)-oxolan-2-yl]methyl]-N-[(3S)-thiolan-3-yl]isoquinoline-1-carboxamide?
The canonical SMILES for N-[[(2S)-oxolan-2-yl]methyl]-N-[(3S)-thiolan-3-yl]isoquinoline-1-carboxamide is O=C(c1nccc2ccccc12)N(C[C@@H]1CCCO1)[C@H]1CCSC1.
What is the InChIKey of N-[[(2S)-oxolan-2-yl]methyl]-N-[(3S)-thiolan-3-yl]isoquinoline-1-carboxamide?
The InChIKey is ATKWMWUBNASWTJ-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H22N2O2S/c22-19(18-17-6-2-1-4-14(17)7-9-20-18)21(15-8-11-24-13-15)12-16-5-3-10-23-16/h1-2,4,6-7,9,15-16H,3,5,8,10-13H2/t15-,16-/m0/s1.
What are the key properties of N-[[(2S)-oxolan-2-yl]methyl]-N-[(3S)-thiolan-3-yl]isoquinoline-1-carboxamide?
N-[[(2S)-oxolan-2-yl]methyl]-N-[(3S)-thiolan-3-yl]isoquinoline-1-carboxamide has a molecular weight of 342.46 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-oxolan-2-yl]methyl]-N-[(3S)-thiolan-3-yl]isoquinoline-1-carboxamide is sourced from PubChem (CID 95326524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).