N-butan-2-yl-1'-[(4-ethylphenyl)methyl]spiro[7,9-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazepine-6,4'-piperidine]-3-carboxamide

C24H35N5O2 — CID 131670094

IUPACN-butan-2-yl-1'-[(4-ethylphenyl)methyl]spiro[7,9-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazepine-6,4'-piperidine]-3-carboxamide
SMILESCCc1ccc(CN2CCC3(CC2)COCc2nnc(C(=O)NC(C)CC)n2C3)cc1
InChIInChI=1S/C24H35N5O2/c1-4-18(3)25-23(30)22-27-26-21-15-31-17-24(16-29(21)22)10-12-28(13-11-24)14-20-8-6-19(5-2)7-9-20/h6-9,18H,4-5,10-17H2,1-3H3,(H,25,30)
InChIKeyNIWDDFHDAMGQAP-UHFFFAOYSA-N
MW425.58 g/mol
LogP3.18
Rot. Bonds6

About N-butan-2-yl-1'-[(4-ethylphenyl)methyl]spiro[7,9-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazepine-6,4'-piperidine]-3-carboxamide

N-butan-2-yl-1'-[(4-ethylphenyl)methyl]spiro[7,9-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazepine-6,4'-piperidine]-3-carboxamide (PubChem CID 131670094) has the molecular formula C24H35N5O2 and a molecular weight of 425.58 g/mol. Its IUPAC name is N-butan-2-yl-1'-[(4-ethylphenyl)methyl]spiro[7,9-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazepine-6,4'-piperidine]-3-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-1'-[(4-ethylphenyl)methyl]spiro[7,9-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazepine-6,4'-piperidine]-3-carboxamide
PubChem CID131670094
Molecular FormulaC24H35N5O2
Molecular Weight425.58 g/mol
Exact Mass425.28
IUPAC NameN-butan-2-yl-1'-[(4-ethylphenyl)methyl]spiro[7,9-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazepine-6,4'-piperidine]-3-carboxamide
SMILESCCc1ccc(CN2CCC3(CC2)COCc2nnc(C(=O)NC(C)CC)n2C3)cc1
InChIInChI=1S/C24H35N5O2/c1-4-18(3)25-23(30)22-27-26-21-15-31-17-24(16-29(21)22)10-12-28(13-11-24)14-20-8-6-19(5-2)7-9-20/h6-9,18H,4-5,10-17H2,1-3H3,(H,25,30)
InChIKeyNIWDDFHDAMGQAP-UHFFFAOYSA-N
XLogP3.18
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.58
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-butan-2-yl-1'-[(4-ethylphenyl)methyl]spiro[7,9-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazepine-6,4'-piperidine]-3-carboxamide with MolForge

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Related Compounds

N-butan-2-yl-1'-(pyridin-4-ylmethyl)spiro[7,9-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazepine-6,4'-piperidine]-3-carboxamide
CID 131670091
N-butan-2-yl-4-(morpholin-4-ylmethyl)benzamide
CID 2863525
1'-(1,3-benzodioxol-5-ylmethyl)-N-propylspiro[7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-6,4'-piperidine]-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155833513
N-cyclopentyl-1'-[(4-fluorophenyl)methyl]spiro[7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-6,4'-piperidine]-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155834040
N-butan-2-yl-2-[[4-(morpholin-4-ylmethyl)benzoyl]amino]benzamide
CID 3259740
3-N-butan-2-yl-1-N-(4-ethylphenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1,3-dicarboxamide
CID 109074026
N-propan-2-yl-11-(pyridin-4-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane-3-carboxamide
CID 155899912
2-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]propanoic acid
CID 62310090
N-[(2R)-butan-2-yl]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
CID 1362793
N-butan-2-yl-4-[(4-chlorophenyl)methyl]piperazine-1-carboxamide
CID 113104308
9-[(4-ethylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 98896652
N-[(2S)-butan-2-yl]-2-[[4-(piperidin-1-ylmethyl)benzoyl]amino]benzamide
CID 41454477

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-1'-[(4-ethylphenyl)methyl]spiro[7,9-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazepine-6,4'-piperidine]-3-carboxamide?
The IUPAC name of N-butan-2-yl-1'-[(4-ethylphenyl)methyl]spiro[7,9-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazepine-6,4'-piperidine]-3-carboxamide (CID 131670094) is N-butan-2-yl-1'-[(4-ethylphenyl)methyl]spiro[7,9-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazepine-6,4'-piperidine]-3-carboxamide.
What is the SMILES notation for N-butan-2-yl-1'-[(4-ethylphenyl)methyl]spiro[7,9-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazepine-6,4'-piperidine]-3-carboxamide?
The canonical SMILES for N-butan-2-yl-1'-[(4-ethylphenyl)methyl]spiro[7,9-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazepine-6,4'-piperidine]-3-carboxamide is CCc1ccc(CN2CCC3(CC2)COCc2nnc(C(=O)NC(C)CC)n2C3)cc1.
What is the InChIKey of N-butan-2-yl-1'-[(4-ethylphenyl)methyl]spiro[7,9-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazepine-6,4'-piperidine]-3-carboxamide?
The InChIKey is NIWDDFHDAMGQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O2/c1-4-18(3)25-23(30)22-27-26-21-15-31-17-24(16-29(21)22)10-12-28(13-11-24)14-20-8-6-19(5-2)7-9-20/h6-9,18H,4-5,10-17H2,1-3H3,(H,25,30).
What are the key properties of N-butan-2-yl-1'-[(4-ethylphenyl)methyl]spiro[7,9-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazepine-6,4'-piperidine]-3-carboxamide?
N-butan-2-yl-1'-[(4-ethylphenyl)methyl]spiro[7,9-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazepine-6,4'-piperidine]-3-carboxamide has a molecular weight of 425.58 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-1'-[(4-ethylphenyl)methyl]spiro[7,9-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazepine-6,4'-piperidine]-3-carboxamide is sourced from PubChem (CID 131670094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).