N-(3,4-dimethylphenyl)-N-[4-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide

C20H25N5O2S2 — CID 78759435

IUPACN-(3,4-dimethylphenyl)-N-[4-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
SMILESCOCCCn1cnnc1SCc1csc(N(C(C)=O)c2ccc(C)c(C)c2)n1
InChIInChI=1S/C20H25N5O2S2/c1-14-6-7-18(10-15(14)2)25(16(3)26)19-22-17(11-28-19)12-29-20-23-21-13-24(20)8-5-9-27-4/h6-7,10-11,13H,5,8-9,12H2,1-4H3
InChIKeyRWOXVGAGPZUTNH-UHFFFAOYSA-N
MW431.59 g/mol
LogP4.36
Rot. Bonds9

About N-(3,4-dimethylphenyl)-N-[4-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide

N-(3,4-dimethylphenyl)-N-[4-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 78759435) has the molecular formula C20H25N5O2S2 and a molecular weight of 431.59 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-N-[4-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-N-[4-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
PubChem CID78759435
Molecular FormulaC20H25N5O2S2
Molecular Weight431.59 g/mol
Exact Mass431.14
IUPAC NameN-(3,4-dimethylphenyl)-N-[4-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
SMILESCOCCCn1cnnc1SCc1csc(N(C(C)=O)c2ccc(C)c(C)c2)n1
InChIInChI=1S/C20H25N5O2S2/c1-14-6-7-18(10-15(14)2)25(16(3)26)19-22-17(11-28-19)12-29-20-23-21-13-24(20)8-5-9-27-4/h6-7,10-11,13H,5,8-9,12H2,1-4H3
InChIKeyRWOXVGAGPZUTNH-UHFFFAOYSA-N
XLogP4.36
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.59
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 N-(3,4-dimethylphenyl)-N-[4-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-(3,4-dimethylphenyl)-N-[4-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide (CID 78759435) is N-(3,4-dimethylphenyl)-N-[4-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-N-[4-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-N-[4-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide is COCCCn1cnnc1SCc1csc(N(C(C)=O)c2ccc(C)c(C)c2)n1.
What is the InChIKey of N-(3,4-dimethylphenyl)-N-[4-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is RWOXVGAGPZUTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2S2/c1-14-6-7-18(10-15(14)2)25(16(3)26)19-22-17(11-28-19)12-29-20-23-21-13-24(20)8-5-9-27-4/h6-7,10-11,13H,5,8-9,12H2,1-4H3.
What are the key properties of N-(3,4-dimethylphenyl)-N-[4-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide?
N-(3,4-dimethylphenyl)-N-[4-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 431.59 g/mol, XLogP of 4.36, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-N-[4-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 78759435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).