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

C23H23N5O2 — CID 8502873

IUPAC(2S)-2-(4-cyanophenoxy)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
SMILESC[C@H](Oc1ccc(C#N)cc1)C(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1
InChIInChI=1S/C23H23N5O2/c1-16(30-20-12-6-17(15-24)7-13-20)23(29)25-19-10-8-18(9-11-19)22-27-26-21-5-3-2-4-14-28(21)22/h6-13,16H,2-5,14H2,1H3,(H,25,29)/t16-/m0/s1
InChIKeyHDLOIFUBSXIWAB-INIZCTEOSA-N
MW401.47 g/mol
LogP3.95
Rot. Bonds5

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

(2S)-2-(4-cyanophenoxy)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide (PubChem CID 8502873) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is (2S)-2-(4-cyanophenoxy)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(4-cyanophenoxy)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
PubChem CID8502873
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC Name(2S)-2-(4-cyanophenoxy)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
SMILESC[C@H](Oc1ccc(C#N)cc1)C(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1
InChIInChI=1S/C23H23N5O2/c1-16(30-20-12-6-17(15-24)7-13-20)23(29)25-19-10-8-18(9-11-19)22-27-26-21-5-3-2-4-14-28(21)22/h6-13,16H,2-5,14H2,1H3,(H,25,29)/t16-/m0/s1
InChIKeyHDLOIFUBSXIWAB-INIZCTEOSA-N
XLogP3.95
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-(4-fluorophenoxy)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 8502878
(2S)-2-(3-methylphenoxy)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 7941662
(2R)-N-[4-(azepane-1-carbonyl)phenyl]-2-(4-cyanophenoxy)propanamide
CID 94625699
2-(4-bromophenoxy)-N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 46550115
1-(4-methoxyphenyl)-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]urea
CID 7566183
(2R)-2-(4-cyanophenoxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 7503277
(2S)-2-(4-cyanophenoxy)-N-(4-pyrimidin-2-ylphenyl)propanamide
CID 95310417
(2S)-N-(4-bromophenyl)-2-(4-cyanophenoxy)propanamide
CID 7503268
(2R)-2-(4-cyanophenoxy)-N-phenylpropanamide
CID 7503300
2-amino-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 119264296
2-amino-2-phenyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 119264312
2-(4-cyanophenoxy)-N-[4-(4-methylpiperidine-1-carbonyl)phenyl]propanamide
CID 87037828

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-cyanophenoxy)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide?
The IUPAC name of (2S)-2-(4-cyanophenoxy)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide (CID 8502873) is (2S)-2-(4-cyanophenoxy)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide.
What is the SMILES notation for (2S)-2-(4-cyanophenoxy)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide?
The canonical SMILES for (2S)-2-(4-cyanophenoxy)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide is C[C@H](Oc1ccc(C#N)cc1)C(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1.
What is the InChIKey of (2S)-2-(4-cyanophenoxy)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide?
The InChIKey is HDLOIFUBSXIWAB-INIZCTEOSA-N. The full InChI is InChI=1S/C23H23N5O2/c1-16(30-20-12-6-17(15-24)7-13-20)23(29)25-19-10-8-18(9-11-19)22-27-26-21-5-3-2-4-14-28(21)22/h6-13,16H,2-5,14H2,1H3,(H,25,29)/t16-/m0/s1.
What are the key properties of (2S)-2-(4-cyanophenoxy)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide?
(2S)-2-(4-cyanophenoxy)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide has a molecular weight of 401.47 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-cyanophenoxy)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide is sourced from PubChem (CID 8502873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).