N-[2-[[2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]amino]ethyl]-3-methoxybenzamide

C22H22ClN3O3S — CID 112822169

IUPACN-[2-[[2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]amino]ethyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NCCNC(=O)Cc2csc(Cc3cccc(Cl)c3)n2)c1
InChIInChI=1S/C22H22ClN3O3S/c1-29-19-7-3-5-16(12-19)22(28)25-9-8-24-20(27)13-18-14-30-21(26-18)11-15-4-2-6-17(23)10-15/h2-7,10,12,14H,8-9,11,13H2,1H3,(H,24,27)(H,25,28)
InChIKeyUQZBAAQYTHLYTD-UHFFFAOYSA-N
MW443.96 g/mol
LogP3.48
Rot. Bonds9

About N-[2-[[2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]amino]ethyl]-3-methoxybenzamide

N-[2-[[2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]amino]ethyl]-3-methoxybenzamide (PubChem CID 112822169) has the molecular formula C22H22ClN3O3S and a molecular weight of 443.96 g/mol. Its IUPAC name is N-[2-[[2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]amino]ethyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[[2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]amino]ethyl]-3-methoxybenzamide
PubChem CID112822169
Molecular FormulaC22H22ClN3O3S
Molecular Weight443.96 g/mol
Exact Mass443.11
IUPAC NameN-[2-[[2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]amino]ethyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NCCNC(=O)Cc2csc(Cc3cccc(Cl)c3)n2)c1
InChIInChI=1S/C22H22ClN3O3S/c1-29-19-7-3-5-16(12-19)22(28)25-9-8-24-20(27)13-18-14-30-21(26-18)11-15-4-2-6-17(23)10-15/h2-7,10,12,14H,8-9,11,13H2,1H3,(H,24,27)(H,25,28)
InChIKeyUQZBAAQYTHLYTD-UHFFFAOYSA-N
XLogP3.48
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.96
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 46427782
3-methoxy-N-[2-[(2-phenylacetyl)amino]ethyl]benzamide
CID 40718391
N-[2-(benzylamino)-2-oxoethyl]-2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]acetamide
CID 39822412
2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]-N-(4-propan-2-yloxyphenyl)acetamide
CID 55796894
2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]-N-[[2-(phenylmethoxymethyl)phenyl]methyl]acetamide
CID 55762873
N-(4-chloro-2-methylphenyl)-2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]acetamide
CID 46427859
3-chloro-N-[2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]ethyl]benzamide
CID 7119199
N-[2-(3-chlorophenyl)ethyl]-2-[2-(pyridin-3-yloxymethyl)-1,3-thiazol-4-yl]acetamide
CID 110342111
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[(3-chlorophenyl)methyl]acetamide
CID 24524667
2-[2-[(3-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(2-methoxyethyl)acetamide
CID 16900526
methyl 2-[[2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]-propan-2-ylamino]acetate
CID 112831071
3-chloro-N-[2-[2-(3-methoxyphenyl)ethylamino]-2-oxoethyl]benzamide
CID 112993552

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]amino]ethyl]-3-methoxybenzamide?
The IUPAC name of N-[2-[[2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]amino]ethyl]-3-methoxybenzamide (CID 112822169) is N-[2-[[2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]amino]ethyl]-3-methoxybenzamide.
What is the SMILES notation for N-[2-[[2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]amino]ethyl]-3-methoxybenzamide?
The canonical SMILES for N-[2-[[2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]amino]ethyl]-3-methoxybenzamide is COc1cccc(C(=O)NCCNC(=O)Cc2csc(Cc3cccc(Cl)c3)n2)c1.
What is the InChIKey of N-[2-[[2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]amino]ethyl]-3-methoxybenzamide?
The InChIKey is UQZBAAQYTHLYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3S/c1-29-19-7-3-5-16(12-19)22(28)25-9-8-24-20(27)13-18-14-30-21(26-18)11-15-4-2-6-17(23)10-15/h2-7,10,12,14H,8-9,11,13H2,1H3,(H,24,27)(H,25,28).
What are the key properties of N-[2-[[2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]amino]ethyl]-3-methoxybenzamide?
N-[2-[[2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]amino]ethyl]-3-methoxybenzamide has a molecular weight of 443.96 g/mol, XLogP of 3.48, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]amino]ethyl]-3-methoxybenzamide is sourced from PubChem (CID 112822169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).