(3Z)-3-hydrazinyl-3-hydrazinylidene-N-[3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-6-azabicyclo[3.1.1]heptan-6-yl]-1-(5-methylthiophen-2-yl)propyl]propanamide

C23H37N9OS — CID 135294267

IUPAC(3Z)-3-hydrazinyl-3-hydrazinylidene-N-[3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-6-azabicyclo[3.1.1]heptan-6-yl]-1-(5-methylthiophen-2-yl)propyl]propanamide
SMILESCc1ccc(C(CCN2C3CC2CC(n2c(C)nnc2C(C)C)C3)NC(=O)C/C(=N/N)NN)s1
InChIInChI=1S/C23H37N9OS/c1-13(2)23-30-29-15(4)32(23)18-10-16-9-17(11-18)31(16)8-7-19(20-6-5-14(3)34-20)26-22(33)12-21(27-24)28-25/h5-6,13,16-19H,7-12,24-25H2,1-4H3,(H,26,33)(H,27,28)
InChIKeyQBYPHZNOWNXMRE-UHFFFAOYSA-N
MW487.68 g/mol
LogP2.23
Rot. Bonds9

About (3Z)-3-hydrazinyl-3-hydrazinylidene-N-[3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-6-azabicyclo[3.1.1]heptan-6-yl]-1-(5-methylthiophen-2-yl)propyl]propanamide

(3Z)-3-hydrazinyl-3-hydrazinylidene-N-[3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-6-azabicyclo[3.1.1]heptan-6-yl]-1-(5-methylthiophen-2-yl)propyl]propanamide (PubChem CID 135294267) has the molecular formula C23H37N9OS and a molecular weight of 487.68 g/mol. Its IUPAC name is (3Z)-3-hydrazinyl-3-hydrazinylidene-N-[3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-6-azabicyclo[3.1.1]heptan-6-yl]-1-(5-methylthiophen-2-yl)propyl]propanamide.

Molecular Properties

Compound Name(3Z)-3-hydrazinyl-3-hydrazinylidene-N-[3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-6-azabicyclo[3.1.1]heptan-6-yl]-1-(5-methylthiophen-2-yl)propyl]propanamide
PubChem CID135294267
Molecular FormulaC23H37N9OS
Molecular Weight487.68 g/mol
Exact Mass487.28
IUPAC Name(3Z)-3-hydrazinyl-3-hydrazinylidene-N-[3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-6-azabicyclo[3.1.1]heptan-6-yl]-1-(5-methylthiophen-2-yl)propyl]propanamide
SMILESCc1ccc(C(CCN2C3CC2CC(n2c(C)nnc2C(C)C)C3)NC(=O)C/C(=N/N)NN)s1
InChIInChI=1S/C23H37N9OS/c1-13(2)23-30-29-15(4)32(23)18-10-16-9-17(11-18)31(16)8-7-19(20-6-5-14(3)34-20)26-22(33)12-21(27-24)28-25/h5-6,13,16-19H,7-12,24-25H2,1-4H3,(H,26,33)(H,27,28)
InChIKeyQBYPHZNOWNXMRE-UHFFFAOYSA-N
XLogP2.23
TPSA139.48 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.68
LogP ≤ 52.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3Z)-3-hydrazinyl-3-hydrazinylidene-N-[3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-6-azabicyclo[3.1.1]heptan-6-yl]-1-(5-methylthiophen-2-yl)propyl]propanamide with MolForge

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Related Compounds

N-[(1S)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]benzamide
CID 122668161
N-[(1S)-1-(5-fluorothiophen-2-yl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-2-(tetrazol-2-yl)acetamide
CID 118219352
2-cyano-N-[(1S)-1-(5-isocyanothiophen-2-yl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]acetamide
CID 138106806
N-[(1S)-1-(5-acetylthiophen-2-yl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4,4-difluorocyclohexane-1-carboxamide
CID 118219326
N-[(1S)-1-(5-isocyanothiophen-2-yl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-2-(tetrazol-2-yl)acetamide
CID 138106804
N-[(1S)-1-(5-formamidothiophen-2-yl)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclopentanecarboxamide
CID 122668187
methyl 5-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]thiophene-2-carboxylate
CID 122668251
N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]undec-10-ynamide
CID 176954285
N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-thiophen-2-ylpropyl]-2-(2H-tetrazol-5-yl)acetamide
CID 118219346
N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-thiophen-2-ylpropyl]cyclohexanecarboxamide
CID 126585471
4-azidobutanoyl chloride;4-azido-N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]butanamide;(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropan-1-amine
CID 157425060
4,4-difluoro-N-[(1S)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(4-methylthiophen-2-yl)propyl]cyclohexane-1-carboxamide
CID 126567286

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-hydrazinyl-3-hydrazinylidene-N-[3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-6-azabicyclo[3.1.1]heptan-6-yl]-1-(5-methylthiophen-2-yl)propyl]propanamide?
The IUPAC name of (3Z)-3-hydrazinyl-3-hydrazinylidene-N-[3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-6-azabicyclo[3.1.1]heptan-6-yl]-1-(5-methylthiophen-2-yl)propyl]propanamide (CID 135294267) is (3Z)-3-hydrazinyl-3-hydrazinylidene-N-[3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-6-azabicyclo[3.1.1]heptan-6-yl]-1-(5-methylthiophen-2-yl)propyl]propanamide.
What is the SMILES notation for (3Z)-3-hydrazinyl-3-hydrazinylidene-N-[3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-6-azabicyclo[3.1.1]heptan-6-yl]-1-(5-methylthiophen-2-yl)propyl]propanamide?
The canonical SMILES for (3Z)-3-hydrazinyl-3-hydrazinylidene-N-[3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-6-azabicyclo[3.1.1]heptan-6-yl]-1-(5-methylthiophen-2-yl)propyl]propanamide is Cc1ccc(C(CCN2C3CC2CC(n2c(C)nnc2C(C)C)C3)NC(=O)C/C(=N/N)NN)s1.
What is the InChIKey of (3Z)-3-hydrazinyl-3-hydrazinylidene-N-[3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-6-azabicyclo[3.1.1]heptan-6-yl]-1-(5-methylthiophen-2-yl)propyl]propanamide?
The InChIKey is QBYPHZNOWNXMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N9OS/c1-13(2)23-30-29-15(4)32(23)18-10-16-9-17(11-18)31(16)8-7-19(20-6-5-14(3)34-20)26-22(33)12-21(27-24)28-25/h5-6,13,16-19H,7-12,24-25H2,1-4H3,(H,26,33)(H,27,28).
What are the key properties of (3Z)-3-hydrazinyl-3-hydrazinylidene-N-[3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-6-azabicyclo[3.1.1]heptan-6-yl]-1-(5-methylthiophen-2-yl)propyl]propanamide?
(3Z)-3-hydrazinyl-3-hydrazinylidene-N-[3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-6-azabicyclo[3.1.1]heptan-6-yl]-1-(5-methylthiophen-2-yl)propyl]propanamide has a molecular weight of 487.68 g/mol, XLogP of 2.23, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-hydrazinyl-3-hydrazinylidene-N-[3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-6-azabicyclo[3.1.1]heptan-6-yl]-1-(5-methylthiophen-2-yl)propyl]propanamide is sourced from PubChem (CID 135294267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).