N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide

C23H29N3O3S — CID 45371455

IUPACN-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
SMILESCOCCN1C(=O)c2ccccc2C(C(=O)Nc2nc(C)c(C)s2)C12CCCCC2
InChIInChI=1S/C23H29N3O3S/c1-15-16(2)30-22(24-15)25-20(27)19-17-9-5-6-10-18(17)21(28)26(13-14-29-3)23(19)11-7-4-8-12-23/h5-6,9-10,19H,4,7-8,11-14H2,1-3H3,(H,24,25,27)
InChIKeyRJTAURJQAGGFMD-UHFFFAOYSA-N
MW427.57 g/mol
LogP4.29
Rot. Bonds5

About N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide

N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide (PubChem CID 45371455) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide.

Molecular Properties

Compound NameN-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
PubChem CID45371455
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC NameN-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
SMILESCOCCN1C(=O)c2ccccc2C(C(=O)Nc2nc(C)c(C)s2)C12CCCCC2
InChIInChI=1S/C23H29N3O3S/c1-15-16(2)30-22(24-15)25-20(27)19-17-9-5-6-10-18(17)21(28)26(13-14-29-3)23(19)11-7-4-8-12-23/h5-6,9-10,19H,4,7-8,11-14H2,1-3H3,(H,24,25,27)
InChIKeyRJTAURJQAGGFMD-UHFFFAOYSA-N
XLogP4.29
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide?
The IUPAC name of N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide (CID 45371455) is N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide.
What is the SMILES notation for N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide?
The canonical SMILES for N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide is COCCN1C(=O)c2ccccc2C(C(=O)Nc2nc(C)c(C)s2)C12CCCCC2.
What is the InChIKey of N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide?
The InChIKey is RJTAURJQAGGFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-15-16(2)30-22(24-15)25-20(27)19-17-9-5-6-10-18(17)21(28)26(13-14-29-3)23(19)11-7-4-8-12-23/h5-6,9-10,19H,4,7-8,11-14H2,1-3H3,(H,24,25,27).
What are the key properties of N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide?
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide has a molecular weight of 427.57 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide is sourced from PubChem (CID 45371455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).