2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide

C25H35N3O3S — CID 24574004

IUPAC2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide
SMILESCc1nc(SCC(=O)NC(c2ccc3c(c2)OCCCO3)C(C)C)n(C2CCCC2)c1C
InChIInChI=1S/C25H35N3O3S/c1-16(2)24(19-10-11-21-22(14-19)31-13-7-12-30-21)27-23(29)15-32-25-26-17(3)18(4)28(25)20-8-5-6-9-20/h10-11,14,16,20,24H,5-9,12-13,15H2,1-4H3,(H,27,29)
InChIKeyNNPGXEUEJLJBIQ-UHFFFAOYSA-N
MW457.64 g/mol
LogP5.38
Rot. Bonds7

About 2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide

2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide (PubChem CID 24574004) has the molecular formula C25H35N3O3S and a molecular weight of 457.64 g/mol. Its IUPAC name is 2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide.

Molecular Properties

Compound Name2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide
PubChem CID24574004
Molecular FormulaC25H35N3O3S
Molecular Weight457.64 g/mol
Exact Mass457.24
IUPAC Name2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide
SMILESCc1nc(SCC(=O)NC(c2ccc3c(c2)OCCCO3)C(C)C)n(C2CCCC2)c1C
InChIInChI=1S/C25H35N3O3S/c1-16(2)24(19-10-11-21-22(14-19)31-13-7-12-30-21)27-23(29)15-32-25-26-17(3)18(4)28(25)20-8-5-6-9-20/h10-11,14,16,20,24H,5-9,12-13,15H2,1-4H3,(H,27,29)
InChIKeyNNPGXEUEJLJBIQ-UHFFFAOYSA-N
XLogP5.38
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.64
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide
CID 42920797
2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide
CID 24591459
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-phenylsulfanylacetamide
CID 9007504
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 8594570
N-(1,3-benzodioxol-5-yl)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylacetamide
CID 7492194
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(4-fluorophenyl)sulfanylacetamide
CID 8886341
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 8809820
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41217861
3-[3-cyclopropyl-5-[2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
CID 42936187
2-(2-cyclopropylquinazolin-4-yl)sulfanyl-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide
CID 24579327
2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(1-methoxypropan-2-yl)acetamide
CID 51190971
1-(1,3-benzodioxol-5-yl)-2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylethanone
CID 17444026

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide?
The IUPAC name of 2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide (CID 24574004) is 2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide.
What is the SMILES notation for 2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide?
The canonical SMILES for 2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide is Cc1nc(SCC(=O)NC(c2ccc3c(c2)OCCCO3)C(C)C)n(C2CCCC2)c1C.
What is the InChIKey of 2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide?
The InChIKey is NNPGXEUEJLJBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O3S/c1-16(2)24(19-10-11-21-22(14-19)31-13-7-12-30-21)27-23(29)15-32-25-26-17(3)18(4)28(25)20-8-5-6-9-20/h10-11,14,16,20,24H,5-9,12-13,15H2,1-4H3,(H,27,29).
What are the key properties of 2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide?
2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide has a molecular weight of 457.64 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide is sourced from PubChem (CID 24574004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).