3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]propanamide

C21H29N5O6S — CID 55859740

IUPAC3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]propanamide
SMILESO=C(CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)NCCCn1nc2n(c1=O)CCCC2
InChIInChI=1S/C21H29N5O6S/c27-20(22-9-3-12-26-21(28)25-11-2-1-5-19(25)24-26)8-10-23-33(29,30)16-6-7-17-18(15-16)32-14-4-13-31-17/h6-7,15,23H,1-5,8-14H2,(H,22,27)
InChIKeyCSZJUQHCEVMRAT-UHFFFAOYSA-N
MW479.56 g/mol
LogP0.42
Rot. Bonds9

About 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]propanamide

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]propanamide (PubChem CID 55859740) has the molecular formula C21H29N5O6S and a molecular weight of 479.56 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]propanamide.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]propanamide
PubChem CID55859740
Molecular FormulaC21H29N5O6S
Molecular Weight479.56 g/mol
Exact Mass479.18
IUPAC Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]propanamide
SMILESO=C(CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)NCCCn1nc2n(c1=O)CCCC2
InChIInChI=1S/C21H29N5O6S/c27-20(22-9-3-12-26-21(28)25-11-2-1-5-19(25)24-26)8-10-23-33(29,30)16-6-7-17-18(15-16)32-14-4-13-31-17/h6-7,15,23H,1-5,8-14H2,(H,22,27)
InChIKeyCSZJUQHCEVMRAT-UHFFFAOYSA-N
XLogP0.42
TPSA133.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]propanamide with MolForge

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Related Compounds

N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanamide
CID 55766803
N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 55766382
3-(4-methylphenyl)sulfonyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]propanamide
CID 55967955
N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-4-propylbenzenesulfonamide
CID 55914929
3-(4-methoxyphenyl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]propanamide
CID 55766711
3-cyano-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]benzenesulfonamide
CID 55766600
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[4-(2,6-dioxopiperidin-1-yl)phenyl]propanamide
CID 55691896
3-(2-oxo-1,3-benzoxazol-3-yl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]propanamide
CID 55859482
N-cyclopropyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 9165528
N-[2-(1-adamantyl)ethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 55350530
4-(2-fluorophenoxy)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]butanamide
CID 55960145
N-[(2S)-1-aminopropan-2-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 120507918

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]propanamide?
The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]propanamide (CID 55859740) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]propanamide.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]propanamide?
The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]propanamide is O=C(CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)NCCCn1nc2n(c1=O)CCCC2.
What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]propanamide?
The InChIKey is CSZJUQHCEVMRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O6S/c27-20(22-9-3-12-26-21(28)25-11-2-1-5-19(25)24-26)8-10-23-33(29,30)16-6-7-17-18(15-16)32-14-4-13-31-17/h6-7,15,23H,1-5,8-14H2,(H,22,27).
What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]propanamide?
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]propanamide has a molecular weight of 479.56 g/mol, XLogP of 0.42, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]propanamide is sourced from PubChem (CID 55859740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).