N-[4-[1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoylamino]ethyl]phenyl]propanamide

C21H30N6O2 — CID 55683663

IUPACN-[4-[1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoylamino]ethyl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(C(C)NC(=O)NCCc2nnc3n2CCCCC3)cc1
InChIInChI=1S/C21H30N6O2/c1-3-20(28)24-17-10-8-16(9-11-17)15(2)23-21(29)22-13-12-19-26-25-18-7-5-4-6-14-27(18)19/h8-11,15H,3-7,12-14H2,1-2H3,(H,24,28)(H2,22,23,29)
InChIKeySOYFUXOILBSBGI-UHFFFAOYSA-N
MW398.51 g/mol
LogP2.96
Rot. Bonds7

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

N-[4-[1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoylamino]ethyl]phenyl]propanamide (PubChem CID 55683663) has the molecular formula C21H30N6O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is N-[4-[1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoylamino]ethyl]phenyl]propanamide.

Molecular Properties

Compound NameN-[4-[1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoylamino]ethyl]phenyl]propanamide
PubChem CID55683663
Molecular FormulaC21H30N6O2
Molecular Weight398.51 g/mol
Exact Mass398.24
IUPAC NameN-[4-[1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoylamino]ethyl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(C(C)NC(=O)NCCc2nnc3n2CCCCC3)cc1
InChIInChI=1S/C21H30N6O2/c1-3-20(28)24-17-10-8-16(9-11-17)15(2)23-21(29)22-13-12-19-26-25-18-7-5-4-6-14-27(18)19/h8-11,15H,3-7,12-14H2,1-2H3,(H,24,28)(H2,22,23,29)
InChIKeySOYFUXOILBSBGI-UHFFFAOYSA-N
XLogP2.96
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]urea
CID 97048538
1-(4-methoxyphenyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea
CID 51326159
1-(2-methylsulfanylphenyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea
CID 86987108
N-[4-fluoro-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoylamino]phenyl]acetamide
CID 86988340
2-(4-methylphenyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide
CID 47017167
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
2-(4-ethoxyphenoxy)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide
CID 47016858
1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-(1-thiophen-2-ylethyl)urea
CID 51077775
1-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-[(1S)-1-thiophen-2-ylpropyl]urea
CID 97048615
2-(4-bromophenyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide
CID 51304500
1-[1-(2-cyclopropyl-1,3-thiazol-4-yl)ethyl]-3-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]urea
CID 75425428
2-(5-chlorothiophen-2-yl)-N-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propanamide
CID 75456428

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoylamino]ethyl]phenyl]propanamide?
The IUPAC name of N-[4-[1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoylamino]ethyl]phenyl]propanamide (CID 55683663) is N-[4-[1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoylamino]ethyl]phenyl]propanamide.
What is the SMILES notation for N-[4-[1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoylamino]ethyl]phenyl]propanamide?
The canonical SMILES for N-[4-[1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoylamino]ethyl]phenyl]propanamide is CCC(=O)Nc1ccc(C(C)NC(=O)NCCc2nnc3n2CCCCC3)cc1.
What is the InChIKey of N-[4-[1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoylamino]ethyl]phenyl]propanamide?
The InChIKey is SOYFUXOILBSBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O2/c1-3-20(28)24-17-10-8-16(9-11-17)15(2)23-21(29)22-13-12-19-26-25-18-7-5-4-6-14-27(18)19/h8-11,15H,3-7,12-14H2,1-2H3,(H,24,28)(H2,22,23,29).
What are the key properties of N-[4-[1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoylamino]ethyl]phenyl]propanamide?
N-[4-[1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoylamino]ethyl]phenyl]propanamide has a molecular weight of 398.51 g/mol, XLogP of 2.96, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoylamino]ethyl]phenyl]propanamide is sourced from PubChem (CID 55683663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).