N-[3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoyl]phenyl]oxolane-2-carboxamide

C21H27N5O3 — CID 134002018

IUPACN-[3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoyl]phenyl]oxolane-2-carboxamide
SMILESO=C(NCCc1nnc2n1CCCCC2)c1cccc(NC(=O)C2CCCO2)c1
InChIInChI=1S/C21H27N5O3/c27-20(22-11-10-19-25-24-18-9-2-1-3-12-26(18)19)15-6-4-7-16(14-15)23-21(28)17-8-5-13-29-17/h4,6-7,14,17H,1-3,5,8-13H2,(H,22,27)(H,23,28)
InChIKeyLKBZIGCRUOMNCS-UHFFFAOYSA-N
MW397.48 g/mol
LogP2.09
Rot. Bonds6

About N-[3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoyl]phenyl]oxolane-2-carboxamide

N-[3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoyl]phenyl]oxolane-2-carboxamide (PubChem CID 134002018) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is N-[3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoyl]phenyl]oxolane-2-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoyl]phenyl]oxolane-2-carboxamide
PubChem CID134002018
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC NameN-[3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoyl]phenyl]oxolane-2-carboxamide
SMILESO=C(NCCc1nnc2n1CCCCC2)c1cccc(NC(=O)C2CCCO2)c1
InChIInChI=1S/C21H27N5O3/c27-20(22-11-10-19-25-24-18-9-2-1-3-12-26(18)19)15-6-4-7-16(14-15)23-21(28)17-8-5-13-29-17/h4,6-7,14,17H,1-3,5,8-13H2,(H,22,27)(H,23,28)
InChIKeyLKBZIGCRUOMNCS-UHFFFAOYSA-N
XLogP2.09
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoyl]phenyl]oxolane-2-carboxamide with MolForge

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Related Compounds

3-fluoro-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 51307453
N-[3-(2-hydroxyethylcarbamoyl)phenyl]oxolane-2-carboxamide
CID 78845452
(2R)-N-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoyl]phenyl]oxolane-2-carboxamide
CID 52509495
3-methoxy-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 47017151
(2S)-N-[3-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]phenyl]oxolane-2-carboxamide
CID 51938598
(2S)-N-[3-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]phenyl]oxolane-2-carboxamide
CID 51938596
N-[3-[2-(4-tert-butylphenyl)ethylcarbamoyl]phenyl]oxolane-2-carboxamide
CID 46442303
N-[3-[2-(methylamino)ethylcarbamoyl]phenyl]oxolane-2-carboxamide
CID 119504077
N-[3-(2-cyclopentylethylcarbamoyl)phenyl]oxolane-2-carboxamide
CID 42884229
1-(3-chlorophenyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea
CID 16609027
(2R)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]oxolane-2-carboxamide
CID 41037295
N-[3-[[3-(butan-2-ylamino)-3-oxopropyl]carbamoyl]phenyl]oxolane-2-carboxamide
CID 55948043

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoyl]phenyl]oxolane-2-carboxamide?
The IUPAC name of N-[3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoyl]phenyl]oxolane-2-carboxamide (CID 134002018) is N-[3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoyl]phenyl]oxolane-2-carboxamide.
What is the SMILES notation for N-[3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoyl]phenyl]oxolane-2-carboxamide?
The canonical SMILES for N-[3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoyl]phenyl]oxolane-2-carboxamide is O=C(NCCc1nnc2n1CCCCC2)c1cccc(NC(=O)C2CCCO2)c1.
What is the InChIKey of N-[3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoyl]phenyl]oxolane-2-carboxamide?
The InChIKey is LKBZIGCRUOMNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3/c27-20(22-11-10-19-25-24-18-9-2-1-3-12-26(18)19)15-6-4-7-16(14-15)23-21(28)17-8-5-13-29-17/h4,6-7,14,17H,1-3,5,8-13H2,(H,22,27)(H,23,28).
What are the key properties of N-[3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoyl]phenyl]oxolane-2-carboxamide?
N-[3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoyl]phenyl]oxolane-2-carboxamide has a molecular weight of 397.48 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoyl]phenyl]oxolane-2-carboxamide is sourced from PubChem (CID 134002018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).