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

C17H19ClN2O3S — CID 55686042

IUPACN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-methyl-2-propan-2-yl-1,3-thiazole-5-carboxamide
SMILESCc1nc(C(C)C)sc1C(=O)Nc1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C17H19ClN2O3S/c1-9(2)17-19-10(3)15(24-17)16(21)20-12-8-14-13(7-11(12)18)22-5-4-6-23-14/h7-9H,4-6H2,1-3H3,(H,20,21)
InChIKeyAZKPJEPCSLOMAQ-UHFFFAOYSA-N
MW366.87 g/mol
LogP4.64
Rot. Bonds3

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

N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-methyl-2-propan-2-yl-1,3-thiazole-5-carboxamide (PubChem CID 55686042) has the molecular formula C17H19ClN2O3S and a molecular weight of 366.87 g/mol. Its IUPAC name is N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-methyl-2-propan-2-yl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-methyl-2-propan-2-yl-1,3-thiazole-5-carboxamide
PubChem CID55686042
Molecular FormulaC17H19ClN2O3S
Molecular Weight366.87 g/mol
Exact Mass366.08
IUPAC NameN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-methyl-2-propan-2-yl-1,3-thiazole-5-carboxamide
SMILESCc1nc(C(C)C)sc1C(=O)Nc1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C17H19ClN2O3S/c1-9(2)17-19-10(3)15(24-17)16(21)20-12-8-14-13(7-11(12)18)22-5-4-6-23-14/h7-9H,4-6H2,1-3H3,(H,20,21)
InChIKeyAZKPJEPCSLOMAQ-UHFFFAOYSA-N
XLogP4.64
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.87
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 55460695
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 39820934
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
N-(3,4-dichlorophenyl)-4-methyl-2-propan-2-yl-1,3-thiazole-5-carboxamide
CID 46450785
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-methylfuran-2-carboxamide
CID 34277217
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxamide
CID 55607612
5-bromo-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)thiophene-2-carboxamide
CID 34272817
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methyl-1-benzothiophene-2-carboxamide
CID 51278880
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-iodobenzamide
CID 34271644
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)thiophene-2-carboxamide
CID 17400862
N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-4-methyl-2-propan-2-yl-1,3-thiazole-5-carboxamide
CID 55684553
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 43054705

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-methyl-2-propan-2-yl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-methyl-2-propan-2-yl-1,3-thiazole-5-carboxamide (CID 55686042) is N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-methyl-2-propan-2-yl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-methyl-2-propan-2-yl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-methyl-2-propan-2-yl-1,3-thiazole-5-carboxamide is Cc1nc(C(C)C)sc1C(=O)Nc1cc2c(cc1Cl)OCCCO2.
What is the InChIKey of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-methyl-2-propan-2-yl-1,3-thiazole-5-carboxamide?
The InChIKey is AZKPJEPCSLOMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O3S/c1-9(2)17-19-10(3)15(24-17)16(21)20-12-8-14-13(7-11(12)18)22-5-4-6-23-14/h7-9H,4-6H2,1-3H3,(H,20,21).
What are the key properties of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-methyl-2-propan-2-yl-1,3-thiazole-5-carboxamide?
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-methyl-2-propan-2-yl-1,3-thiazole-5-carboxamide has a molecular weight of 366.87 g/mol, XLogP of 4.64, 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)-4-methyl-2-propan-2-yl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 55686042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).