2-[2-(azepan-1-yl)ethylsulfanyl]-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]acetamide

C21H29N3O3S2 — CID 134065017

IUPAC2-[2-(azepan-1-yl)ethylsulfanyl]-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]acetamide
SMILESCOc1ccc(-c2csc(NC(=O)CSCCN3CCCCCC3)n2)cc1OC
InChIInChI=1S/C21H29N3O3S2/c1-26-18-8-7-16(13-19(18)27-2)17-14-29-21(22-17)23-20(25)15-28-12-11-24-9-5-3-4-6-10-24/h7-8,13-14H,3-6,9-12,15H2,1-2H3,(H,22,23,25)
InChIKeyGLLBZCSUHXQPQH-UHFFFAOYSA-N
MW435.62 g/mol
LogP4.38
Rot. Bonds9

About 2-[2-(azepan-1-yl)ethylsulfanyl]-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]acetamide

2-[2-(azepan-1-yl)ethylsulfanyl]-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 134065017) has the molecular formula C21H29N3O3S2 and a molecular weight of 435.62 g/mol. Its IUPAC name is 2-[2-(azepan-1-yl)ethylsulfanyl]-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[2-(azepan-1-yl)ethylsulfanyl]-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]acetamide
PubChem CID134065017
Molecular FormulaC21H29N3O3S2
Molecular Weight435.62 g/mol
Exact Mass435.17
IUPAC Name2-[2-(azepan-1-yl)ethylsulfanyl]-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]acetamide
SMILESCOc1ccc(-c2csc(NC(=O)CSCCN3CCCCCC3)n2)cc1OC
InChIInChI=1S/C21H29N3O3S2/c1-26-18-8-7-16(13-19(18)27-2)17-14-29-21(22-17)23-20(25)15-28-12-11-24-9-5-3-4-6-10-24/h7-8,13-14H,3-6,9-12,15H2,1-2H3,(H,22,23,25)
InChIKeyGLLBZCSUHXQPQH-UHFFFAOYSA-N
XLogP4.38
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.62
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(cyclopropylmethylamino)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 119676830
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(2-methoxyphenyl)acetamide
CID 42994615
4-amino-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]butanamide
CID 92944336
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-(4-methoxyphenyl)sulfanylbutanamide
CID 18585602
2-[2-[[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide
CID 55382357
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16583521
3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 51629679
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 24505903
N-[3-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide
CID 18899657
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(3-methoxyphenyl)acetamide
CID 2550621
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(2,6-dimethylanilino)acetamide
CID 78822990
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-ethylbutanamide
CID 112794584

Frequently Asked Questions

What is the IUPAC name of 2-[2-(azepan-1-yl)ethylsulfanyl]-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-[2-(azepan-1-yl)ethylsulfanyl]-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]acetamide (CID 134065017) is 2-[2-(azepan-1-yl)ethylsulfanyl]-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-[2-(azepan-1-yl)ethylsulfanyl]-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-[2-(azepan-1-yl)ethylsulfanyl]-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]acetamide is COc1ccc(-c2csc(NC(=O)CSCCN3CCCCCC3)n2)cc1OC.
What is the InChIKey of 2-[2-(azepan-1-yl)ethylsulfanyl]-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is GLLBZCSUHXQPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3S2/c1-26-18-8-7-16(13-19(18)27-2)17-14-29-21(22-17)23-20(25)15-28-12-11-24-9-5-3-4-6-10-24/h7-8,13-14H,3-6,9-12,15H2,1-2H3,(H,22,23,25).
What are the key properties of 2-[2-(azepan-1-yl)ethylsulfanyl]-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]acetamide?
2-[2-(azepan-1-yl)ethylsulfanyl]-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 435.62 g/mol, XLogP of 4.38, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azepan-1-yl)ethylsulfanyl]-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 134065017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).