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

C24H33N5O4S — CID 24591459

IUPAC2-[(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
SMILESCC(C)C(NC(=O)CSc1nnc(N2CCOCC2)n1C1CC1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C24H33N5O4S/c1-16(2)22(17-4-7-19-20(14-17)33-11-3-10-32-19)25-21(30)15-34-24-27-26-23(29(24)18-5-6-18)28-8-12-31-13-9-28/h4,7,14,16,18,22H,3,5-6,8-13,15H2,1-2H3,(H,25,30)
InChIKeyBSJHHIYKZNBNFY-UHFFFAOYSA-N
MW487.63 g/mol
LogP3.22
Rot. Bonds8

About 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

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 (PubChem CID 24591459) has the molecular formula C24H33N5O4S and a molecular weight of 487.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID24591459
Molecular FormulaC24H33N5O4S
Molecular Weight487.63 g/mol
Exact Mass487.23
IUPAC Name2-[(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
SMILESCC(C)C(NC(=O)CSc1nnc(N2CCOCC2)n1C1CC1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C24H33N5O4S/c1-16(2)22(17-4-7-19-20(14-17)33-11-3-10-32-19)25-21(30)15-34-24-27-26-23(29(24)18-5-6-18)28-8-12-31-13-9-28/h4,7,14,16,18,22H,3,5-6,8-13,15H2,1-2H3,(H,25,30)
InChIKeyBSJHHIYKZNBNFY-UHFFFAOYSA-N
XLogP3.22
TPSA90.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.63
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide
CID 42920797
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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
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
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CID 24601815
2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 42158340
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(4-fluorophenyl)sulfanylacetamide
CID 8886341
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 18129322
[2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl] 6-morpholin-4-ylpyridine-3-carboxylate
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N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 42886414

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C(NC(=O)CSc1nnc(N2CCOCC2)n1C1CC1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 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?
The InChIKey is BSJHHIYKZNBNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O4S/c1-16(2)22(17-4-7-19-20(14-17)33-11-3-10-32-19)25-21(30)15-34-24-27-26-23(29(24)18-5-6-18)28-8-12-31-13-9-28/h4,7,14,16,18,22H,3,5-6,8-13,15H2,1-2H3,(H,25,30).
What are the key properties of 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?
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 has a molecular weight of 487.63 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 24591459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).