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

C24H29N3O2S — CID 45370813

IUPAC2-cyclopentyl-N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
SMILESCc1nc(NC(=O)C2c3ccccc3C(=O)N(C3CCCC3)C23CCCC3)sc1C
InChIInChI=1S/C24H29N3O2S/c1-15-16(2)30-23(25-15)26-21(28)20-18-11-5-6-12-19(18)22(29)27(17-9-3-4-10-17)24(20)13-7-8-14-24/h5-6,11-12,17,20H,3-4,7-10,13-14H2,1-2H3,(H,25,26,28)
InChIKeyXFLFGFILCWEXRA-UHFFFAOYSA-N
MW423.58 g/mol
LogP5.19
Rot. Bonds3

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

2-cyclopentyl-N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide (PubChem CID 45370813) has the molecular formula C24H29N3O2S and a molecular weight of 423.58 g/mol. Its IUPAC name is 2-cyclopentyl-N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide.

Molecular Properties

Compound Name2-cyclopentyl-N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
PubChem CID45370813
Molecular FormulaC24H29N3O2S
Molecular Weight423.58 g/mol
Exact Mass423.20
IUPAC Name2-cyclopentyl-N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
SMILESCc1nc(NC(=O)C2c3ccccc3C(=O)N(C3CCCC3)C23CCCC3)sc1C
InChIInChI=1S/C24H29N3O2S/c1-15-16(2)30-23(25-15)26-21(28)20-18-11-5-6-12-19(18)22(29)27(17-9-3-4-10-17)24(20)13-7-8-14-24/h5-6,11-12,17,20H,3-4,7-10,13-14H2,1-2H3,(H,25,26,28)
InChIKeyXFLFGFILCWEXRA-UHFFFAOYSA-N
XLogP5.19
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.58
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide?
The IUPAC name of 2-cyclopentyl-N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide (CID 45370813) is 2-cyclopentyl-N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide.
What is the SMILES notation for 2-cyclopentyl-N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide?
The canonical SMILES for 2-cyclopentyl-N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide is Cc1nc(NC(=O)C2c3ccccc3C(=O)N(C3CCCC3)C23CCCC3)sc1C.
What is the InChIKey of 2-cyclopentyl-N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide?
The InChIKey is XFLFGFILCWEXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2S/c1-15-16(2)30-23(25-15)26-21(28)20-18-11-5-6-12-19(18)22(29)27(17-9-3-4-10-17)24(20)13-7-8-14-24/h5-6,11-12,17,20H,3-4,7-10,13-14H2,1-2H3,(H,25,26,28).
What are the key properties of 2-cyclopentyl-N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide?
2-cyclopentyl-N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide has a molecular weight of 423.58 g/mol, XLogP of 5.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide is sourced from PubChem (CID 45370813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).