N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propanamide

C23H27N5O3 — CID 78842126

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propanamide
SMILESCC(C(=O)Nc1ccc2c(c1)OCCCO2)N1CCC(c2nnc3ccccn23)CC1
InChIInChI=1S/C23H27N5O3/c1-16(23(29)24-18-6-7-19-20(15-18)31-14-4-13-30-19)27-11-8-17(9-12-27)22-26-25-21-5-2-3-10-28(21)22/h2-3,5-7,10,15-17H,4,8-9,11-14H2,1H3,(H,24,29)
InChIKeyJIYTUINUTHIZMU-UHFFFAOYSA-N
MW421.50 g/mol
LogP3.10
Rot. Bonds4

About N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propanamide

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propanamide (PubChem CID 78842126) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propanamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propanamide
PubChem CID78842126
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propanamide
SMILESCC(C(=O)Nc1ccc2c(c1)OCCCO2)N1CCC(c2nnc3ccccn23)CC1
InChIInChI=1S/C23H27N5O3/c1-16(23(29)24-18-6-7-19-20(15-18)31-14-4-13-30-19)27-11-8-17(9-12-27)22-26-25-21-5-2-3-10-28(21)22/h2-3,5-7,10,15-17H,4,8-9,11-14H2,1H3,(H,24,29)
InChIKeyJIYTUINUTHIZMU-UHFFFAOYSA-N
XLogP3.10
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,4-difluorophenyl)-2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propanamide
CID 119038879
2-(azepan-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 51167641
N-prop-2-enyl-2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propanamide
CID 86909959
(3S)-1-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]piperidine-3-carboxamide
CID 9304674
N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxamide
CID 167892250
3,4-dihydro-2H-chromen-6-yl-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 119073914
(3S)-1-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]piperidine-3-carboxamide
CID 9304678
(2S)-N-(2-chlorophenyl)-2-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propanamide
CID 100857802
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methyl-2-pyrrol-1-ylbutanamide
CID 121239225
1-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid
CID 119907684
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]propanamide
CID 60607932
3-[1-[(2S)-butan-2-yl]piperidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridine
CID 99782748

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propanamide?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propanamide (CID 78842126) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propanamide.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propanamide?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propanamide is CC(C(=O)Nc1ccc2c(c1)OCCCO2)N1CCC(c2nnc3ccccn23)CC1.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propanamide?
The InChIKey is JIYTUINUTHIZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-16(23(29)24-18-6-7-19-20(15-18)31-14-4-13-30-19)27-11-8-17(9-12-27)22-26-25-21-5-2-3-10-28(21)22/h2-3,5-7,10,15-17H,4,8-9,11-14H2,1H3,(H,24,29).
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propanamide?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propanamide has a molecular weight of 421.50 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propanamide is sourced from PubChem (CID 78842126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).