N-benzyl-2-[3-[2-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]acetamide

C24H22N4O2S3 — CID 18537130

IUPACN-benzyl-2-[3-[2-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]acetamide
SMILES[H]/N=C(\N)c1cc(-c2nc(-c3cccc(OCC(=O)NCc4ccccc4)c3)cs2)c(SC)s1
InChIInChI=1S/C24H22N4O2S3/c1-31-24-18(11-20(33-24)22(25)26)23-28-19(14-32-23)16-8-5-9-17(10-16)30-13-21(29)27-12-15-6-3-2-4-7-15/h2-11,14H,12-13H2,1H3,(H3,25,26)(H,27,29)
InChIKeyICUIZHUBTAOBFZ-UHFFFAOYSA-N
MW494.67 g/mol
LogP5.24
Rot. Bonds9

About N-benzyl-2-[3-[2-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]acetamide

N-benzyl-2-[3-[2-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]acetamide (PubChem CID 18537130) has the molecular formula C24H22N4O2S3 and a molecular weight of 494.67 g/mol. Its IUPAC name is N-benzyl-2-[3-[2-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[3-[2-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]acetamide
PubChem CID18537130
Molecular FormulaC24H22N4O2S3
Molecular Weight494.67 g/mol
Exact Mass494.09
IUPAC NameN-benzyl-2-[3-[2-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]acetamide
SMILES[H]/N=C(\N)c1cc(-c2nc(-c3cccc(OCC(=O)NCc4ccccc4)c3)cs2)c(SC)s1
InChIInChI=1S/C24H22N4O2S3/c1-31-24-18(11-20(33-24)22(25)26)23-28-19(14-32-23)16-8-5-9-17(10-16)30-13-21(29)27-12-15-6-3-2-4-7-15/h2-11,14H,12-13H2,1H3,(H3,25,26)(H,27,29)
InChIKeyICUIZHUBTAOBFZ-UHFFFAOYSA-N
XLogP5.24
TPSA101.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.67
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-[2-(5-carbamimidoyl-2-methylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 18537094
1-[2-[3-[2-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]piperidine-4-carboxylic acid
CID 90953463
5-methylsulfanyl-4-[4-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboximidamide
CID 18537148
2-[3-[2-(2-carbamimidoyl-5-methylsulfanylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 158161658
4-[4-[3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]phenyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide
CID 18537383
4-[4-(2-chloro-4-pyridinyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide
CID 18537117
2-[3-[2-(5-carbamimidoyl-2-methylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]propanoic acid
CID 70200021
2-[3-[2-(1-carbamimidoyl-2-methylsulfanylthiophen-1-ium-3-yl)-1,3-thiazol-4-yl]phenoxy]acetic acid
CID 172833565
5-methylsulfanyl-4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide
CID 18536922
5-methylsulfanyl-4-[4-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 70157374
5-methylsulfanyl-4-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboximidamide;hydrochloride
CID 70104779
2-phenoxy-N-[[4-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]acetamide
CID 108739624

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[3-[2-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]acetamide?
The IUPAC name of N-benzyl-2-[3-[2-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]acetamide (CID 18537130) is N-benzyl-2-[3-[2-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]acetamide.
What is the SMILES notation for N-benzyl-2-[3-[2-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]acetamide?
The canonical SMILES for N-benzyl-2-[3-[2-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]acetamide is [H]/N=C(\N)c1cc(-c2nc(-c3cccc(OCC(=O)NCc4ccccc4)c3)cs2)c(SC)s1.
What is the InChIKey of N-benzyl-2-[3-[2-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]acetamide?
The InChIKey is ICUIZHUBTAOBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2S3/c1-31-24-18(11-20(33-24)22(25)26)23-28-19(14-32-23)16-8-5-9-17(10-16)30-13-21(29)27-12-15-6-3-2-4-7-15/h2-11,14H,12-13H2,1H3,(H3,25,26)(H,27,29).
What are the key properties of N-benzyl-2-[3-[2-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]acetamide?
N-benzyl-2-[3-[2-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]acetamide has a molecular weight of 494.67 g/mol, XLogP of 5.24, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[3-[2-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]acetamide is sourced from PubChem (CID 18537130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).