N-[4-(2,7-diazaspiro[3.5]nonan-7-yl)-3-pyridinyl]-2-(3-oxo-5-sulfanyl-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide

C24H24N6O2S2 — CID 71053500

IUPACN-[4-(2,7-diazaspiro[3.5]nonan-7-yl)-3-pyridinyl]-2-(3-oxo-5-sulfanyl-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1cnccc1N1CCC2(CC1)CNC2)c1csc(N2Cc3ccc(S)cc3C2=O)n1
InChIInChI=1S/C24H24N6O2S2/c31-21(19-12-34-23(28-19)30-11-15-1-2-16(33)9-17(15)22(30)32)27-18-10-25-6-3-20(18)29-7-4-24(5-8-29)13-26-14-24/h1-3,6,9-10,12,26,33H,4-5,7-8,11,13-14H2,(H,27,31)
InChIKeyOPBXGDADHSIBLX-UHFFFAOYSA-N
MW492.63 g/mol
LogP3.43
Rot. Bonds4

About N-[4-(2,7-diazaspiro[3.5]nonan-7-yl)-3-pyridinyl]-2-(3-oxo-5-sulfanyl-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide

N-[4-(2,7-diazaspiro[3.5]nonan-7-yl)-3-pyridinyl]-2-(3-oxo-5-sulfanyl-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide (PubChem CID 71053500) has the molecular formula C24H24N6O2S2 and a molecular weight of 492.63 g/mol. Its IUPAC name is N-[4-(2,7-diazaspiro[3.5]nonan-7-yl)-3-pyridinyl]-2-(3-oxo-5-sulfanyl-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(2,7-diazaspiro[3.5]nonan-7-yl)-3-pyridinyl]-2-(3-oxo-5-sulfanyl-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide
PubChem CID71053500
Molecular FormulaC24H24N6O2S2
Molecular Weight492.63 g/mol
Exact Mass492.14
IUPAC NameN-[4-(2,7-diazaspiro[3.5]nonan-7-yl)-3-pyridinyl]-2-(3-oxo-5-sulfanyl-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1cnccc1N1CCC2(CC1)CNC2)c1csc(N2Cc3ccc(S)cc3C2=O)n1
InChIInChI=1S/C24H24N6O2S2/c31-21(19-12-34-23(28-19)30-11-15-1-2-16(33)9-17(15)22(30)32)27-18-10-25-6-3-20(18)29-7-4-24(5-8-29)13-26-14-24/h1-3,6,9-10,12,26,33H,4-5,7-8,11,13-14H2,(H,27,31)
InChIKeyOPBXGDADHSIBLX-UHFFFAOYSA-N
XLogP3.43
TPSA90.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.63
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,7-diazaspiro[3.5]nonan-7-yl)-3-pyridinyl]-2-(3-oxo-5-sulfanyl-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[4-(2,7-diazaspiro[3.5]nonan-7-yl)-3-pyridinyl]-2-(3-oxo-5-sulfanyl-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide (CID 71053500) is N-[4-(2,7-diazaspiro[3.5]nonan-7-yl)-3-pyridinyl]-2-(3-oxo-5-sulfanyl-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[4-(2,7-diazaspiro[3.5]nonan-7-yl)-3-pyridinyl]-2-(3-oxo-5-sulfanyl-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[4-(2,7-diazaspiro[3.5]nonan-7-yl)-3-pyridinyl]-2-(3-oxo-5-sulfanyl-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide is O=C(Nc1cnccc1N1CCC2(CC1)CNC2)c1csc(N2Cc3ccc(S)cc3C2=O)n1.
What is the InChIKey of N-[4-(2,7-diazaspiro[3.5]nonan-7-yl)-3-pyridinyl]-2-(3-oxo-5-sulfanyl-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is OPBXGDADHSIBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O2S2/c31-21(19-12-34-23(28-19)30-11-15-1-2-16(33)9-17(15)22(30)32)27-18-10-25-6-3-20(18)29-7-4-24(5-8-29)13-26-14-24/h1-3,6,9-10,12,26,33H,4-5,7-8,11,13-14H2,(H,27,31).
What are the key properties of N-[4-(2,7-diazaspiro[3.5]nonan-7-yl)-3-pyridinyl]-2-(3-oxo-5-sulfanyl-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide?
N-[4-(2,7-diazaspiro[3.5]nonan-7-yl)-3-pyridinyl]-2-(3-oxo-5-sulfanyl-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 492.63 g/mol, XLogP of 3.43, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,7-diazaspiro[3.5]nonan-7-yl)-3-pyridinyl]-2-(3-oxo-5-sulfanyl-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 71053500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).