2-(2,3-dihydro-1H-inden-2-yl)-1-[2-(4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone

C28H31N5O2S — CID 3548432

IUPAC2-(2,3-dihydro-1H-inden-2-yl)-1-[2-(4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone
SMILESCc1nc(-c2cnccn2)sc1C(=O)N1CCC2(CCN(C(=O)CC3Cc4ccccc4C3)CC2)C1
InChIInChI=1S/C28H31N5O2S/c1-19-25(36-26(31-19)23-17-29-9-10-30-23)27(35)33-13-8-28(18-33)6-11-32(12-7-28)24(34)16-20-14-21-4-2-3-5-22(21)15-20/h2-5,9-10,17,20H,6-8,11-16,18H2,1H3
InChIKeyAYMWUZSXEIPUMP-UHFFFAOYSA-N
MW501.66 g/mol
LogP4.17
Rot. Bonds4

About 2-(2,3-dihydro-1H-inden-2-yl)-1-[2-(4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone

2-(2,3-dihydro-1H-inden-2-yl)-1-[2-(4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone (PubChem CID 3548432) has the molecular formula C28H31N5O2S and a molecular weight of 501.66 g/mol. Its IUPAC name is 2-(2,3-dihydro-1H-inden-2-yl)-1-[2-(4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone.

Molecular Properties

Compound Name2-(2,3-dihydro-1H-inden-2-yl)-1-[2-(4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone
PubChem CID3548432
Molecular FormulaC28H31N5O2S
Molecular Weight501.66 g/mol
Exact Mass501.22
IUPAC Name2-(2,3-dihydro-1H-inden-2-yl)-1-[2-(4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone
SMILESCc1nc(-c2cnccn2)sc1C(=O)N1CCC2(CCN(C(=O)CC3Cc4ccccc4C3)CC2)C1
InChIInChI=1S/C28H31N5O2S/c1-19-25(36-26(31-19)23-17-29-9-10-30-23)27(35)33-13-8-28(18-33)6-11-32(12-7-28)24(34)16-20-14-21-4-2-3-5-22(21)15-20/h2-5,9-10,17,20H,6-8,11-16,18H2,1H3
InChIKeyAYMWUZSXEIPUMP-UHFFFAOYSA-N
XLogP4.17
TPSA79.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.66
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(2,3-dihydro-1H-inden-2-yl)-1-[2-(4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1H-inden-2-yl)-1-[2-(4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone?
The IUPAC name of 2-(2,3-dihydro-1H-inden-2-yl)-1-[2-(4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone (CID 3548432) is 2-(2,3-dihydro-1H-inden-2-yl)-1-[2-(4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone.
What is the SMILES notation for 2-(2,3-dihydro-1H-inden-2-yl)-1-[2-(4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone?
The canonical SMILES for 2-(2,3-dihydro-1H-inden-2-yl)-1-[2-(4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone is Cc1nc(-c2cnccn2)sc1C(=O)N1CCC2(CCN(C(=O)CC3Cc4ccccc4C3)CC2)C1.
What is the InChIKey of 2-(2,3-dihydro-1H-inden-2-yl)-1-[2-(4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone?
The InChIKey is AYMWUZSXEIPUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O2S/c1-19-25(36-26(31-19)23-17-29-9-10-30-23)27(35)33-13-8-28(18-33)6-11-32(12-7-28)24(34)16-20-14-21-4-2-3-5-22(21)15-20/h2-5,9-10,17,20H,6-8,11-16,18H2,1H3.
What are the key properties of 2-(2,3-dihydro-1H-inden-2-yl)-1-[2-(4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone?
2-(2,3-dihydro-1H-inden-2-yl)-1-[2-(4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone has a molecular weight of 501.66 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1H-inden-2-yl)-1-[2-(4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone is sourced from PubChem (CID 3548432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).