2-[3-[2-(5-carbamimidoyl-2-methylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]-N-[(3,4-dimethoxyphenyl)methyl]acetamide

C26H26N4O4S2 — CID 18537094

IUPAC2-[3-[2-(5-carbamimidoyl-2-methylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
SMILES[H]/N=C(\N)c1cc(-c2nc(-c3cccc(OCC(=O)NCc4ccc(OC)c(OC)c4)c3)cs2)c(C)s1
InChIInChI=1S/C26H26N4O4S2/c1-15-19(11-23(36-15)25(27)28)26-30-20(14-35-26)17-5-4-6-18(10-17)34-13-24(31)29-12-16-7-8-21(32-2)22(9-16)33-3/h4-11,14H,12-13H2,1-3H3,(H3,27,28)(H,29,31)
InChIKeyDWJICKHELVBZNN-UHFFFAOYSA-N
MW522.65 g/mol
LogP4.84
Rot. Bonds10

About 2-[3-[2-(5-carbamimidoyl-2-methylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]-N-[(3,4-dimethoxyphenyl)methyl]acetamide

2-[3-[2-(5-carbamimidoyl-2-methylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]-N-[(3,4-dimethoxyphenyl)methyl]acetamide (PubChem CID 18537094) has the molecular formula C26H26N4O4S2 and a molecular weight of 522.65 g/mol. Its IUPAC name is 2-[3-[2-(5-carbamimidoyl-2-methylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]-N-[(3,4-dimethoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[3-[2-(5-carbamimidoyl-2-methylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
PubChem CID18537094
Molecular FormulaC26H26N4O4S2
Molecular Weight522.65 g/mol
Exact Mass522.14
IUPAC Name2-[3-[2-(5-carbamimidoyl-2-methylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
SMILES[H]/N=C(\N)c1cc(-c2nc(-c3cccc(OCC(=O)NCc4ccc(OC)c(OC)c4)c3)cs2)c(C)s1
InChIInChI=1S/C26H26N4O4S2/c1-15-19(11-23(36-15)25(27)28)26-30-20(14-35-26)17-5-4-6-18(10-17)34-13-24(31)29-12-16-7-8-21(32-2)22(9-16)33-3/h4-11,14H,12-13H2,1-3H3,(H3,27,28)(H,29,31)
InChIKeyDWJICKHELVBZNN-UHFFFAOYSA-N
XLogP4.84
TPSA119.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.65
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

CID 18537289
CID 18537289
CID 7119220
CID 7119220
CID 44363891
CID 44363891
CID 135439831
CID 135439831
CID 2738559
CID 2738559
CID 25121982
CID 25121982
CID 46948040
CID 46948040
CID 49778500
CID 49778500
CID 1139497
CID 1139497
CID 1172751
CID 1172751
CID 5310066
CID 5310066
CID 9802199
CID 9802199

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(5-carbamimidoyl-2-methylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]-N-[(3,4-dimethoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[3-[2-(5-carbamimidoyl-2-methylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]-N-[(3,4-dimethoxyphenyl)methyl]acetamide (CID 18537094) is 2-[3-[2-(5-carbamimidoyl-2-methylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]-N-[(3,4-dimethoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[3-[2-(5-carbamimidoyl-2-methylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]-N-[(3,4-dimethoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[3-[2-(5-carbamimidoyl-2-methylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]-N-[(3,4-dimethoxyphenyl)methyl]acetamide is [H]/N=C(\N)c1cc(-c2nc(-c3cccc(OCC(=O)NCc4ccc(OC)c(OC)c4)c3)cs2)c(C)s1.
What is the InChIKey of 2-[3-[2-(5-carbamimidoyl-2-methylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]-N-[(3,4-dimethoxyphenyl)methyl]acetamide?
The InChIKey is DWJICKHELVBZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4S2/c1-15-19(11-23(36-15)25(27)28)26-30-20(14-35-26)17-5-4-6-18(10-17)34-13-24(31)29-12-16-7-8-21(32-2)22(9-16)33-3/h4-11,14H,12-13H2,1-3H3,(H3,27,28)(H,29,31).
What are the key properties of 2-[3-[2-(5-carbamimidoyl-2-methylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]-N-[(3,4-dimethoxyphenyl)methyl]acetamide?
2-[3-[2-(5-carbamimidoyl-2-methylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]-N-[(3,4-dimethoxyphenyl)methyl]acetamide has a molecular weight of 522.65 g/mol, XLogP of 4.84, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(5-carbamimidoyl-2-methylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]-N-[(3,4-dimethoxyphenyl)methyl]acetamide is sourced from PubChem (CID 18537094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).