N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide

C24H26N2O3S — CID 9100738

IUPACN-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
SMILESCC(C)[C@H](NC(=O)Cc1csc(-c2ccccc2)n1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C24H26N2O3S/c1-16(2)23(18-9-10-20-21(13-18)29-12-6-11-28-20)26-22(27)14-19-15-30-24(25-19)17-7-4-3-5-8-17/h3-5,7-10,13,15-16,23H,6,11-12,14H2,1-2H3,(H,26,27)/t23-/m0/s1
InChIKeyRRMCDLGWCDTNFY-QHCPKHFHSA-N
MW422.55 g/mol
LogP5.03
Rot. Bonds6

About N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide

N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide (PubChem CID 9100738) has the molecular formula C24H26N2O3S and a molecular weight of 422.55 g/mol. Its IUPAC name is N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
PubChem CID9100738
Molecular FormulaC24H26N2O3S
Molecular Weight422.55 g/mol
Exact Mass422.17
IUPAC NameN-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
SMILESCC(C)[C@H](NC(=O)Cc1csc(-c2ccccc2)n1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C24H26N2O3S/c1-16(2)23(18-9-10-20-21(13-18)29-12-6-11-28-20)26-22(27)14-19-15-30-24(25-19)17-7-4-3-5-8-17/h3-5,7-10,13,15-16,23H,6,11-12,14H2,1-2H3,(H,26,27)/t23-/m0/s1
InChIKeyRRMCDLGWCDTNFY-QHCPKHFHSA-N
XLogP5.03
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.55
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 8850656
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide
CID 134052797
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide
CID 51205416
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)acetamide
CID 135992538
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 96548679
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-phenyl-1,3-oxazol-4-yl)acetamide
CID 55580756
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-phenylsulfanylacetamide
CID 9007504
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 55360928
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-1-benzofuran-2-carboxamide
CID 40642259
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(4-methylphenyl)acetamide
CID 9258530
N-[1-(4-methoxyphenyl)-2-methylpropyl]-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 55395310
2-(1,2-benzoxazol-3-yl)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide
CID 9258691

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide?
The IUPAC name of N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide (CID 9100738) is N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide.
What is the SMILES notation for N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide?
The canonical SMILES for N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide is CC(C)[C@H](NC(=O)Cc1csc(-c2ccccc2)n1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide?
The InChIKey is RRMCDLGWCDTNFY-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H26N2O3S/c1-16(2)23(18-9-10-20-21(13-18)29-12-6-11-28-20)26-22(27)14-19-15-30-24(25-19)17-7-4-3-5-8-17/h3-5,7-10,13,15-16,23H,6,11-12,14H2,1-2H3,(H,26,27)/t23-/m0/s1.
What are the key properties of N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide?
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide has a molecular weight of 422.55 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide is sourced from PubChem (CID 9100738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).