2-[[5-[(2-anilino-1,3-thiazol-4-yl)methyl]-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C18H22N6O2S2 — CID 3190566

IUPAC2-[[5-[(2-anilino-1,3-thiazol-4-yl)methyl]-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOCCCn1c(Cc2csc(Nc3ccccc3)n2)nnc1SCC(N)=O
InChIInChI=1S/C18H22N6O2S2/c1-26-9-5-8-24-16(22-23-18(24)28-12-15(19)25)10-14-11-27-17(21-14)20-13-6-3-2-4-7-13/h2-4,6-7,11H,5,8-10,12H2,1H3,(H2,19,25)(H,20,21)
InChIKeyHZPARVRXGLIIIO-UHFFFAOYSA-N
MW418.55 g/mol
LogP2.68
Rot. Bonds11

About 2-[[5-[(2-anilino-1,3-thiazol-4-yl)methyl]-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

2-[[5-[(2-anilino-1,3-thiazol-4-yl)methyl]-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3190566) has the molecular formula C18H22N6O2S2 and a molecular weight of 418.55 g/mol. Its IUPAC name is 2-[[5-[(2-anilino-1,3-thiazol-4-yl)methyl]-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[5-[(2-anilino-1,3-thiazol-4-yl)methyl]-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3190566
Molecular FormulaC18H22N6O2S2
Molecular Weight418.55 g/mol
Exact Mass418.12
IUPAC Name2-[[5-[(2-anilino-1,3-thiazol-4-yl)methyl]-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOCCCn1c(Cc2csc(Nc3ccccc3)n2)nnc1SCC(N)=O
InChIInChI=1S/C18H22N6O2S2/c1-26-9-5-8-24-16(22-23-18(24)28-12-15(19)25)10-14-11-27-17(21-14)20-13-6-3-2-4-7-13/h2-4,6-7,11H,5,8-10,12H2,1H3,(H2,19,25)(H,20,21)
InChIKeyHZPARVRXGLIIIO-UHFFFAOYSA-N
XLogP2.68
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.55
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-anilino-1,3-thiazol-4-yl)methyl]-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[5-[(2-anilino-1,3-thiazol-4-yl)methyl]-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3190566) is 2-[[5-[(2-anilino-1,3-thiazol-4-yl)methyl]-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[5-[(2-anilino-1,3-thiazol-4-yl)methyl]-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[5-[(2-anilino-1,3-thiazol-4-yl)methyl]-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COCCCn1c(Cc2csc(Nc3ccccc3)n2)nnc1SCC(N)=O.
What is the InChIKey of 2-[[5-[(2-anilino-1,3-thiazol-4-yl)methyl]-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is HZPARVRXGLIIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O2S2/c1-26-9-5-8-24-16(22-23-18(24)28-12-15(19)25)10-14-11-27-17(21-14)20-13-6-3-2-4-7-13/h2-4,6-7,11H,5,8-10,12H2,1H3,(H2,19,25)(H,20,21).
What are the key properties of 2-[[5-[(2-anilino-1,3-thiazol-4-yl)methyl]-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
2-[[5-[(2-anilino-1,3-thiazol-4-yl)methyl]-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 418.55 g/mol, XLogP of 2.68, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2-anilino-1,3-thiazol-4-yl)methyl]-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3190566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).