N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[1-(furan-2-ylmethyl)-5-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetamide

C24H26N4O3S2 — CID 1451092

IUPACN-(4-tert-butyl-1,3-thiazol-2-yl)-2-[1-(furan-2-ylmethyl)-5-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetamide
SMILESCOc1ccc(-c2cnc(SCC(=O)Nc3nc(C(C)(C)C)cs3)n2Cc2ccco2)cc1
InChIInChI=1S/C24H26N4O3S2/c1-24(2,3)20-14-32-22(26-20)27-21(29)15-33-23-25-12-19(16-7-9-17(30-4)10-8-16)28(23)13-18-6-5-11-31-18/h5-12,14H,13,15H2,1-4H3,(H,26,27,29)
InChIKeyHJHLFEDSWNRQLT-UHFFFAOYSA-N
MW482.63 g/mol
LogP5.68
Rot. Bonds8

About N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[1-(furan-2-ylmethyl)-5-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetamide

N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[1-(furan-2-ylmethyl)-5-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetamide (PubChem CID 1451092) has the molecular formula C24H26N4O3S2 and a molecular weight of 482.63 g/mol. Its IUPAC name is N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[1-(furan-2-ylmethyl)-5-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(4-tert-butyl-1,3-thiazol-2-yl)-2-[1-(furan-2-ylmethyl)-5-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetamide
PubChem CID1451092
Molecular FormulaC24H26N4O3S2
Molecular Weight482.63 g/mol
Exact Mass482.14
IUPAC NameN-(4-tert-butyl-1,3-thiazol-2-yl)-2-[1-(furan-2-ylmethyl)-5-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetamide
SMILESCOc1ccc(-c2cnc(SCC(=O)Nc3nc(C(C)(C)C)cs3)n2Cc2ccco2)cc1
InChIInChI=1S/C24H26N4O3S2/c1-24(2,3)20-14-32-22(26-20)27-21(29)15-33-23-25-12-19(16-7-9-17(30-4)10-8-16)28(23)13-18-6-5-11-31-18/h5-12,14H,13,15H2,1-4H3,(H,26,27,29)
InChIKeyHJHLFEDSWNRQLT-UHFFFAOYSA-N
XLogP5.68
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.63
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_5_A(8)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[1-(furan-2-ylmethyl)-5-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetamide?
The IUPAC name of N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[1-(furan-2-ylmethyl)-5-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetamide (CID 1451092) is N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[1-(furan-2-ylmethyl)-5-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[1-(furan-2-ylmethyl)-5-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetamide?
The canonical SMILES for N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[1-(furan-2-ylmethyl)-5-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetamide is COc1ccc(-c2cnc(SCC(=O)Nc3nc(C(C)(C)C)cs3)n2Cc2ccco2)cc1.
What is the InChIKey of N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[1-(furan-2-ylmethyl)-5-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetamide?
The InChIKey is HJHLFEDSWNRQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3S2/c1-24(2,3)20-14-32-22(26-20)27-21(29)15-33-23-25-12-19(16-7-9-17(30-4)10-8-16)28(23)13-18-6-5-11-31-18/h5-12,14H,13,15H2,1-4H3,(H,26,27,29).
What are the key properties of N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[1-(furan-2-ylmethyl)-5-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetamide?
N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[1-(furan-2-ylmethyl)-5-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetamide has a molecular weight of 482.63 g/mol, XLogP of 5.68, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[1-(furan-2-ylmethyl)-5-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 1451092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).