N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)acetamide

C22H18ClN3O3S — CID 34277605

IUPACN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)acetamide
SMILESO=C(Cc1csc2nc(-c3ccccc3)cn12)Nc1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C22H18ClN3O3S/c23-16-10-19-20(29-8-4-7-28-19)11-17(16)24-21(27)9-15-13-30-22-25-18(12-26(15)22)14-5-2-1-3-6-14/h1-3,5-6,10-13H,4,7-9H2,(H,24,27)
InChIKeyPLMRDLKNCIKUFI-UHFFFAOYSA-N
MW439.92 g/mol
LogP5.06
Rot. Bonds4

About N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)acetamide

N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)acetamide (PubChem CID 34277605) has the molecular formula C22H18ClN3O3S and a molecular weight of 439.92 g/mol. Its IUPAC name is N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)acetamide.

Molecular Properties

Compound NameN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)acetamide
PubChem CID34277605
Molecular FormulaC22H18ClN3O3S
Molecular Weight439.92 g/mol
Exact Mass439.08
IUPAC NameN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)acetamide
SMILESO=C(Cc1csc2nc(-c3ccccc3)cn12)Nc1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C22H18ClN3O3S/c23-16-10-19-20(29-8-4-7-28-19)11-17(16)24-21(27)9-15-13-30-22-25-18(12-26(15)22)14-5-2-1-3-6-14/h1-3,5-6,10-13H,4,7-9H2,(H,24,27)
InChIKeyPLMRDLKNCIKUFI-UHFFFAOYSA-N
XLogP5.06
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.92
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)acetamide
CID 39724030
N-(5-chloro-2-morpholin-4-ylphenyl)-2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)acetamide
CID 27147502
N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)acetamide
CID 55727246
N-[2-[[2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)acetyl]amino]phenyl]benzamide
CID 55811907
N-(5-chloro-2-methoxyphenyl)-2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)acetamide
CID 7522499
N-(2,4-dichlorophenyl)-2-[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]acetamide
CID 121038733
N-(1,3-benzodioxol-5-ylmethyl)-2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)acetamide
CID 7522419
N-(2-methyl-5-methylsulfonylphenyl)-2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)acetamide
CID 34194468
2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)-N-[2-(triazol-1-yl)phenyl]acetamide
CID 112827742
N-(5-acetamido-2-methoxyphenyl)-2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)acetamide
CID 27147870
2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]acetamide
CID 39723703
N-(8-methylquinolin-5-yl)-2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)acetamide
CID 38281701

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)acetamide?
The IUPAC name of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)acetamide (CID 34277605) is N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)acetamide.
What is the SMILES notation for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)acetamide?
The canonical SMILES for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)acetamide is O=C(Cc1csc2nc(-c3ccccc3)cn12)Nc1cc2c(cc1Cl)OCCCO2.
What is the InChIKey of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)acetamide?
The InChIKey is PLMRDLKNCIKUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O3S/c23-16-10-19-20(29-8-4-7-28-19)11-17(16)24-21(27)9-15-13-30-22-25-18(12-26(15)22)14-5-2-1-3-6-14/h1-3,5-6,10-13H,4,7-9H2,(H,24,27).
What are the key properties of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)acetamide?
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)acetamide has a molecular weight of 439.92 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)acetamide is sourced from PubChem (CID 34277605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).