[1-[4-tert-butyl-5-[(4-isocyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-1,3-thiazol-2-yl]piperidin-4-yl] 2,2-dimethylbutanoate

C23H32N6O2S2 — CID 76681795

IUPAC[1-[4-tert-butyl-5-[(4-isocyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-1,3-thiazol-2-yl]piperidin-4-yl] 2,2-dimethylbutanoate
SMILES[C-]#[N+]c1c(C)nsc1N=Nc1sc(N2CCC(OC(=O)C(C)(C)CC)CC2)nc1C(C)(C)C
InChIInChI=1S/C23H32N6O2S2/c1-9-23(6,7)20(30)31-15-10-12-29(13-11-15)21-25-17(22(3,4)5)19(32-21)27-26-18-16(24-8)14(2)28-33-18/h15H,9-13H2,1-7H3
InChIKeyRDNRHUBRSRWRLP-UHFFFAOYSA-N
MW488.68 g/mol
LogP7.12
Rot. Bonds6

About [1-[4-tert-butyl-5-[(4-isocyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-1,3-thiazol-2-yl]piperidin-4-yl] 2,2-dimethylbutanoate

[1-[4-tert-butyl-5-[(4-isocyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-1,3-thiazol-2-yl]piperidin-4-yl] 2,2-dimethylbutanoate (PubChem CID 76681795) has the molecular formula C23H32N6O2S2 and a molecular weight of 488.68 g/mol. Its IUPAC name is [1-[4-tert-butyl-5-[(4-isocyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-1,3-thiazol-2-yl]piperidin-4-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[1-[4-tert-butyl-5-[(4-isocyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-1,3-thiazol-2-yl]piperidin-4-yl] 2,2-dimethylbutanoate
PubChem CID76681795
Molecular FormulaC23H32N6O2S2
Molecular Weight488.68 g/mol
Exact Mass488.20
IUPAC Name[1-[4-tert-butyl-5-[(4-isocyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-1,3-thiazol-2-yl]piperidin-4-yl] 2,2-dimethylbutanoate
SMILES[C-]#[N+]c1c(C)nsc1N=Nc1sc(N2CCC(OC(=O)C(C)(C)CC)CC2)nc1C(C)(C)C
InChIInChI=1S/C23H32N6O2S2/c1-9-23(6,7)20(30)31-15-10-12-29(13-11-15)21-25-17(22(3,4)5)19(32-21)27-26-18-16(24-8)14(2)28-33-18/h15H,9-13H2,1-7H3
InChIKeyRDNRHUBRSRWRLP-UHFFFAOYSA-N
XLogP7.12
TPSA84.40 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.68
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[4-tert-butyl-5-[(4-isocyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-1,3-thiazol-2-yl]piperidin-4-yl] 2,2-dimethylbutanoate?
The IUPAC name of [1-[4-tert-butyl-5-[(4-isocyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-1,3-thiazol-2-yl]piperidin-4-yl] 2,2-dimethylbutanoate (CID 76681795) is [1-[4-tert-butyl-5-[(4-isocyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-1,3-thiazol-2-yl]piperidin-4-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [1-[4-tert-butyl-5-[(4-isocyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-1,3-thiazol-2-yl]piperidin-4-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [1-[4-tert-butyl-5-[(4-isocyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-1,3-thiazol-2-yl]piperidin-4-yl] 2,2-dimethylbutanoate is [C-]#[N+]c1c(C)nsc1N=Nc1sc(N2CCC(OC(=O)C(C)(C)CC)CC2)nc1C(C)(C)C.
What is the InChIKey of [1-[4-tert-butyl-5-[(4-isocyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-1,3-thiazol-2-yl]piperidin-4-yl] 2,2-dimethylbutanoate?
The InChIKey is RDNRHUBRSRWRLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O2S2/c1-9-23(6,7)20(30)31-15-10-12-29(13-11-15)21-25-17(22(3,4)5)19(32-21)27-26-18-16(24-8)14(2)28-33-18/h15H,9-13H2,1-7H3.
What are the key properties of [1-[4-tert-butyl-5-[(4-isocyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-1,3-thiazol-2-yl]piperidin-4-yl] 2,2-dimethylbutanoate?
[1-[4-tert-butyl-5-[(4-isocyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-1,3-thiazol-2-yl]piperidin-4-yl] 2,2-dimethylbutanoate has a molecular weight of 488.68 g/mol, XLogP of 7.12, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-tert-butyl-5-[(4-isocyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-1,3-thiazol-2-yl]piperidin-4-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 76681795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).