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

C23H26N4O2 — CID 7941662

IUPAC(2S)-2-(3-methylphenoxy)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
SMILESCc1cccc(O[C@@H](C)C(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)c1
InChIInChI=1S/C23H26N4O2/c1-16-7-6-8-20(15-16)29-17(2)23(28)24-19-12-10-18(11-13-19)22-26-25-21-9-4-3-5-14-27(21)22/h6-8,10-13,15,17H,3-5,9,14H2,1-2H3,(H,24,28)/t17-/m0/s1
InChIKeyKHSGDRMNZHKAPY-KRWDZBQOSA-N
MW390.49 g/mol
LogP4.39
Rot. Bonds5

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

(2S)-2-(3-methylphenoxy)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide (PubChem CID 7941662) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is (2S)-2-(3-methylphenoxy)-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-(3-methylphenoxy)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
PubChem CID7941662
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Name(2S)-2-(3-methylphenoxy)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
SMILESCc1cccc(O[C@@H](C)C(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)c1
InChIInChI=1S/C23H26N4O2/c1-16-7-6-8-20(15-16)29-17(2)23(28)24-19-12-10-18(11-13-19)22-26-25-21-9-4-3-5-14-27(21)22/h6-8,10-13,15,17H,3-5,9,14H2,1-2H3,(H,24,28)/t17-/m0/s1
InChIKeyKHSGDRMNZHKAPY-KRWDZBQOSA-N
XLogP4.39
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-(4-cyanophenoxy)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 8502873
3-methoxy-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 2669753
(2S)-2-(3-methylphenoxy)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 7760214
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
3-acetamido-N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenyl]benzamide
CID 25497867
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
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
(2S)-N-(4-piperidin-1-ylphenyl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]propanamide
CID 41183359
N-[2-chloro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methoxypropanamide
CID 126799323
(2S)-2-(3-methylphenoxy)-N-[4-(4-methylphenoxy)phenyl]propanamide
CID 7925185
(2S)-2-(3-methylphenoxy)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]propanamide
CID 92681474

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-methylphenoxy)-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-(3-methylphenoxy)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide (CID 7941662) is (2S)-2-(3-methylphenoxy)-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-(3-methylphenoxy)-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-(3-methylphenoxy)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide is Cc1cccc(O[C@@H](C)C(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)c1.
What is the InChIKey of (2S)-2-(3-methylphenoxy)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide?
The InChIKey is KHSGDRMNZHKAPY-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H26N4O2/c1-16-7-6-8-20(15-16)29-17(2)23(28)24-19-12-10-18(11-13-19)22-26-25-21-9-4-3-5-14-27(21)22/h6-8,10-13,15,17H,3-5,9,14H2,1-2H3,(H,24,28)/t17-/m0/s1.
What are the key properties of (2S)-2-(3-methylphenoxy)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide?
(2S)-2-(3-methylphenoxy)-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 390.49 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-methylphenoxy)-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 7941662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).