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

C21H18Cl2N2O3S — CID 43069309

IUPACN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]acetamide
SMILESO=C(Cc1csc(Cc2cccc(Cl)c2)n1)Nc1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C21H18Cl2N2O3S/c22-14-4-1-3-13(7-14)8-21-24-15(12-29-21)9-20(26)25-17-11-19-18(10-16(17)23)27-5-2-6-28-19/h1,3-4,7,10-12H,2,5-6,8-9H2,(H,25,26)
InChIKeyLKONQRGYDHQICQ-UHFFFAOYSA-N
MW449.36 g/mol
LogP5.38
Rot. Bonds5

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

N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]acetamide (PubChem CID 43069309) has the molecular formula C21H18Cl2N2O3S and a molecular weight of 449.36 g/mol. Its IUPAC name is N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]acetamide.

Molecular Properties

Compound NameN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]acetamide
PubChem CID43069309
Molecular FormulaC21H18Cl2N2O3S
Molecular Weight449.36 g/mol
Exact Mass448.04
IUPAC NameN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]acetamide
SMILESO=C(Cc1csc(Cc2cccc(Cl)c2)n1)Nc1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C21H18Cl2N2O3S/c22-14-4-1-3-13(7-14)8-21-24-15(12-29-21)9-20(26)25-17-11-19-18(10-16(17)23)27-5-2-6-28-19/h1,3-4,7,10-12H,2,5-6,8-9H2,(H,25,26)
InChIKeyLKONQRGYDHQICQ-UHFFFAOYSA-N
XLogP5.38
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.36
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-chloro-2-methylphenyl)-2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]acetamide
CID 46427859
2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
CID 16563397
N-(5-acetamido-2-fluorophenyl)-2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]acetamide
CID 43069303
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetamide
CID 39820857
3-[2-[[2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]amino]phenoxy]propanamide
CID 55881237
methyl 2-[[2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]amino]-5-morpholin-4-ylbenzoate
CID 55670780
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]acetamide
CID 33020655
2-[2-(aminomethyl)-1,3-thiazol-4-yl]-N-(2,5-dichlorophenyl)acetamide
CID 110450896
2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]-N-(4-propan-2-yloxyphenyl)acetamide
CID 55796894
N-(2-tert-butyl-5-methylpyrazol-3-yl)-2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]acetamide
CID 55796237
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-(3-oxo-4H-1,4-benzothiazin-6-yl)acetamide
CID 55668062

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]acetamide?
The IUPAC name of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]acetamide (CID 43069309) is N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]acetamide.
What is the SMILES notation for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]acetamide?
The canonical SMILES for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]acetamide is O=C(Cc1csc(Cc2cccc(Cl)c2)n1)Nc1cc2c(cc1Cl)OCCCO2.
What is the InChIKey of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]acetamide?
The InChIKey is LKONQRGYDHQICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N2O3S/c22-14-4-1-3-13(7-14)8-21-24-15(12-29-21)9-20(26)25-17-11-19-18(10-16(17)23)27-5-2-6-28-19/h1,3-4,7,10-12H,2,5-6,8-9H2,(H,25,26).
What are the key properties of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]acetamide?
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]acetamide has a molecular weight of 449.36 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 43069309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).