3-cyclopentyl-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-N-(4-nitronaphthalen-1-yl)-1,3-thiazol-2-imine

C24H29N3O3S — CID 174451931

IUPAC3-cyclopentyl-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-N-(4-nitronaphthalen-1-yl)-1,3-thiazol-2-imine
SMILESC[C@@H](OC(C)(C)C)c1cs/c(=N\c2ccc([N+](=O)[O-])c3ccccc23)n1C1CCCC1
InChIInChI=1S/C24H29N3O3S/c1-16(30-24(2,3)4)22-15-31-23(26(22)17-9-5-6-10-17)25-20-13-14-21(27(28)29)19-12-8-7-11-18(19)20/h7-8,11-17H,5-6,9-10H2,1-4H3/b25-23-/t16-/m1/s1
InChIKeyCZYIOZWUNUPZKE-IEQXMEILSA-N
MW439.58 g/mol
LogP6.83
Rot. Bonds5

About 3-cyclopentyl-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-N-(4-nitronaphthalen-1-yl)-1,3-thiazol-2-imine

3-cyclopentyl-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-N-(4-nitronaphthalen-1-yl)-1,3-thiazol-2-imine (PubChem CID 174451931) has the molecular formula C24H29N3O3S and a molecular weight of 439.58 g/mol. Its IUPAC name is 3-cyclopentyl-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-N-(4-nitronaphthalen-1-yl)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-cyclopentyl-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-N-(4-nitronaphthalen-1-yl)-1,3-thiazol-2-imine
PubChem CID174451931
Molecular FormulaC24H29N3O3S
Molecular Weight439.58 g/mol
Exact Mass439.19
IUPAC Name3-cyclopentyl-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-N-(4-nitronaphthalen-1-yl)-1,3-thiazol-2-imine
SMILESC[C@@H](OC(C)(C)C)c1cs/c(=N\c2ccc([N+](=O)[O-])c3ccccc23)n1C1CCCC1
InChIInChI=1S/C24H29N3O3S/c1-16(30-24(2,3)4)22-15-31-23(26(22)17-9-5-6-10-17)25-20-13-14-21(27(28)29)19-12-8-7-11-18(19)20/h7-8,11-17H,5-6,9-10H2,1-4H3/b25-23-/t16-/m1/s1
InChIKeyCZYIOZWUNUPZKE-IEQXMEILSA-N
XLogP6.83
TPSA69.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.58
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-N-(4-nitronaphthalen-1-yl)-1,3-thiazol-2-imine?
The IUPAC name of 3-cyclopentyl-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-N-(4-nitronaphthalen-1-yl)-1,3-thiazol-2-imine (CID 174451931) is 3-cyclopentyl-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-N-(4-nitronaphthalen-1-yl)-1,3-thiazol-2-imine.
What is the SMILES notation for 3-cyclopentyl-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-N-(4-nitronaphthalen-1-yl)-1,3-thiazol-2-imine?
The canonical SMILES for 3-cyclopentyl-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-N-(4-nitronaphthalen-1-yl)-1,3-thiazol-2-imine is C[C@@H](OC(C)(C)C)c1cs/c(=N\c2ccc([N+](=O)[O-])c3ccccc23)n1C1CCCC1.
What is the InChIKey of 3-cyclopentyl-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-N-(4-nitronaphthalen-1-yl)-1,3-thiazol-2-imine?
The InChIKey is CZYIOZWUNUPZKE-IEQXMEILSA-N. The full InChI is InChI=1S/C24H29N3O3S/c1-16(30-24(2,3)4)22-15-31-23(26(22)17-9-5-6-10-17)25-20-13-14-21(27(28)29)19-12-8-7-11-18(19)20/h7-8,11-17H,5-6,9-10H2,1-4H3/b25-23-/t16-/m1/s1.
What are the key properties of 3-cyclopentyl-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-N-(4-nitronaphthalen-1-yl)-1,3-thiazol-2-imine?
3-cyclopentyl-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-N-(4-nitronaphthalen-1-yl)-1,3-thiazol-2-imine has a molecular weight of 439.58 g/mol, XLogP of 6.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-N-(4-nitronaphthalen-1-yl)-1,3-thiazol-2-imine is sourced from PubChem (CID 174451931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).