N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide

C20H16Cl2N2O3S — CID 55460695

IUPACN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2cccc(Cl)c2)sc1C(=O)Nc1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C20H16Cl2N2O3S/c1-11-18(28-20(23-11)12-4-2-5-13(21)8-12)19(25)24-15-10-17-16(9-14(15)22)26-6-3-7-27-17/h2,4-5,8-10H,3,6-7H2,1H3,(H,24,25)
InChIKeyUPSIIKXSKIFGSC-UHFFFAOYSA-N
MW435.33 g/mol
LogP5.84
Rot. Bonds3

About N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide

N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 55460695) has the molecular formula C20H16Cl2N2O3S and a molecular weight of 435.33 g/mol. Its IUPAC name is N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID55460695
Molecular FormulaC20H16Cl2N2O3S
Molecular Weight435.33 g/mol
Exact Mass434.03
IUPAC NameN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2cccc(Cl)c2)sc1C(=O)Nc1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C20H16Cl2N2O3S/c1-11-18(28-20(23-11)12-4-2-5-13(21)8-12)19(25)24-15-10-17-16(9-14(15)22)26-6-3-7-27-17/h2,4-5,8-10H,3,6-7H2,1H3,(H,24,25)
InChIKeyUPSIIKXSKIFGSC-UHFFFAOYSA-N
XLogP5.84
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.33
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 39820934
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CID 55686042
N-(3-acetamido-2-methylphenyl)-2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 24673326
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 27675116
2-(3-chlorophenyl)-N-(2-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 27666433
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 52540419
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CID 9193279
2-(3-chlorophenyl)-N-(2,6-difluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 60599394
2-(3-chlorophenyl)-4-methyl-N-[3-(2-methylpropanoylamino)phenyl]-1,3-thiazole-5-carboxamide
CID 55609828
2-(3-chlorophenyl)-4-methyl-N-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]-1,3-thiazole-5-carboxamide
CID 55731775
2-(3-chlorophenyl)-N-(3-cyanophenyl)-4-methyl-1,3-thiazole-5-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide (CID 55460695) is N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide is Cc1nc(-c2cccc(Cl)c2)sc1C(=O)Nc1cc2c(cc1Cl)OCCCO2.
What is the InChIKey of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is UPSIIKXSKIFGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N2O3S/c1-11-18(28-20(23-11)12-4-2-5-13(21)8-12)19(25)24-15-10-17-16(9-14(15)22)26-6-3-7-27-17/h2,4-5,8-10H,3,6-7H2,1H3,(H,24,25).
What are the key properties of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide?
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 435.33 g/mol, XLogP of 5.84, 3 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-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 55460695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).