(1S)-N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide

C20H26N4O — CID 94069828

IUPAC(1S)-N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
SMILESC[C@H](NC(=O)[C@H]1CCCc2ccccc21)c1nnc2n1CCCCC2
InChIInChI=1S/C20H26N4O/c1-14(19-23-22-18-12-3-2-6-13-24(18)19)21-20(25)17-11-7-9-15-8-4-5-10-16(15)17/h4-5,8,10,14,17H,2-3,6-7,9,11-13H2,1H3,(H,21,25)/t14-,17-/m0/s1
InChIKeyNBDFSXFQIOWPJC-YOEHRIQHSA-N
MW338.45 g/mol
LogP3.30
Rot. Bonds3

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

(1S)-N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide (PubChem CID 94069828) has the molecular formula C20H26N4O and a molecular weight of 338.45 g/mol. Its IUPAC name is (1S)-N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
PubChem CID94069828
Molecular FormulaC20H26N4O
Molecular Weight338.45 g/mol
Exact Mass338.21
IUPAC Name(1S)-N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
SMILESC[C@H](NC(=O)[C@H]1CCCc2ccccc21)c1nnc2n1CCCCC2
InChIInChI=1S/C20H26N4O/c1-14(19-23-22-18-12-3-2-6-13-24(18)19)21-20(25)17-11-7-9-15-8-4-5-10-16(15)17/h4-5,8,10,14,17H,2-3,6-7,9,11-13H2,1H3,(H,21,25)/t14-,17-/m0/s1
InChIKeyNBDFSXFQIOWPJC-YOEHRIQHSA-N
XLogP3.30
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(1R)-N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 94069827
N-[1-(4-methylphenyl)ethyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 55576544
N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 103716538
(1R)-N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohex-3-ene-1-carboxamide
CID 37168594
(1S)-N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohex-3-ene-1-carboxamide
CID 37168605
(1R)-N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohex-3-ene-1-carboxamide
CID 37168598
N-(3-oxobutan-2-yl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 64996915
N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyridine-2-carboxamide
CID 95130586
N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyrrolidine-2-carboxamide
CID 119839910
3-amino-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclopentane-1-carboxamide
CID 66010190
2-(2-chlorophenyl)-N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide
CID 37172997
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]benzamide
CID 60715577

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide?
The IUPAC name of (1S)-N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide (CID 94069828) is (1S)-N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide.
What is the SMILES notation for (1S)-N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide?
The canonical SMILES for (1S)-N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide is C[C@H](NC(=O)[C@H]1CCCc2ccccc21)c1nnc2n1CCCCC2.
What is the InChIKey of (1S)-N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide?
The InChIKey is NBDFSXFQIOWPJC-YOEHRIQHSA-N. The full InChI is InChI=1S/C20H26N4O/c1-14(19-23-22-18-12-3-2-6-13-24(18)19)21-20(25)17-11-7-9-15-8-4-5-10-16(15)17/h4-5,8,10,14,17H,2-3,6-7,9,11-13H2,1H3,(H,21,25)/t14-,17-/m0/s1.
What are the key properties of (1S)-N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide?
(1S)-N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide has a molecular weight of 338.45 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide is sourced from PubChem (CID 94069828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).