N-[4-(2,8-diazaspiro[4.5]decan-8-yl)-3-pyridinyl]-2-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide

C27H30N6O4S — CID 59332345

IUPACN-[4-(2,8-diazaspiro[4.5]decan-8-yl)-3-pyridinyl]-2-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide
SMILESCOc1cc2c(cc1OC)C(=O)N(c1nc(C(=O)Nc3cnccc3N3CCC4(CCNC4)CC3)cs1)C2
InChIInChI=1S/C27H30N6O4S/c1-36-22-11-17-14-33(25(35)18(17)12-23(22)37-2)26-31-20(15-38-26)24(34)30-19-13-28-7-3-21(19)32-9-5-27(6-10-32)4-8-29-16-27/h3,7,11-13,15,29H,4-6,8-10,14,16H2,1-2H3,(H,30,34)
InChIKeyKEXXGENASKSHMH-UHFFFAOYSA-N
MW534.64 g/mol
LogP3.55
Rot. Bonds6

About N-[4-(2,8-diazaspiro[4.5]decan-8-yl)-3-pyridinyl]-2-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide

N-[4-(2,8-diazaspiro[4.5]decan-8-yl)-3-pyridinyl]-2-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide (PubChem CID 59332345) has the molecular formula C27H30N6O4S and a molecular weight of 534.64 g/mol. Its IUPAC name is N-[4-(2,8-diazaspiro[4.5]decan-8-yl)-3-pyridinyl]-2-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(2,8-diazaspiro[4.5]decan-8-yl)-3-pyridinyl]-2-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide
PubChem CID59332345
Molecular FormulaC27H30N6O4S
Molecular Weight534.64 g/mol
Exact Mass534.20
IUPAC NameN-[4-(2,8-diazaspiro[4.5]decan-8-yl)-3-pyridinyl]-2-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide
SMILESCOc1cc2c(cc1OC)C(=O)N(c1nc(C(=O)Nc3cnccc3N3CCC4(CCNC4)CC3)cs1)C2
InChIInChI=1S/C27H30N6O4S/c1-36-22-11-17-14-33(25(35)18(17)12-23(22)37-2)26-31-20(15-38-26)24(34)30-19-13-28-7-3-21(19)32-9-5-27(6-10-32)4-8-29-16-27/h3,7,11-13,15,29H,4-6,8-10,14,16H2,1-2H3,(H,30,34)
InChIKeyKEXXGENASKSHMH-UHFFFAOYSA-N
XLogP3.55
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.64
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[4-(2,8-diazaspiro[4.5]decan-8-yl)-3-pyridinyl]-2-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,8-diazaspiro[4.5]decan-8-yl)-3-pyridinyl]-2-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[4-(2,8-diazaspiro[4.5]decan-8-yl)-3-pyridinyl]-2-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide (CID 59332345) is N-[4-(2,8-diazaspiro[4.5]decan-8-yl)-3-pyridinyl]-2-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[4-(2,8-diazaspiro[4.5]decan-8-yl)-3-pyridinyl]-2-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[4-(2,8-diazaspiro[4.5]decan-8-yl)-3-pyridinyl]-2-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide is COc1cc2c(cc1OC)C(=O)N(c1nc(C(=O)Nc3cnccc3N3CCC4(CCNC4)CC3)cs1)C2.
What is the InChIKey of N-[4-(2,8-diazaspiro[4.5]decan-8-yl)-3-pyridinyl]-2-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is KEXXGENASKSHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O4S/c1-36-22-11-17-14-33(25(35)18(17)12-23(22)37-2)26-31-20(15-38-26)24(34)30-19-13-28-7-3-21(19)32-9-5-27(6-10-32)4-8-29-16-27/h3,7,11-13,15,29H,4-6,8-10,14,16H2,1-2H3,(H,30,34).
What are the key properties of N-[4-(2,8-diazaspiro[4.5]decan-8-yl)-3-pyridinyl]-2-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide?
N-[4-(2,8-diazaspiro[4.5]decan-8-yl)-3-pyridinyl]-2-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 534.64 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,8-diazaspiro[4.5]decan-8-yl)-3-pyridinyl]-2-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59332345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).