2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide

C20H26N6O3S — CID 16961456

IUPAC2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide
SMILESCC1CCN(c2nnc(SC(C)C(=O)Nc3cccc([N+](=O)[O-])c3)n2C2CC2)CC1
InChIInChI=1S/C20H26N6O3S/c1-13-8-10-24(11-9-13)19-22-23-20(25(19)16-6-7-16)30-14(2)18(27)21-15-4-3-5-17(12-15)26(28)29/h3-5,12-14,16H,6-11H2,1-2H3,(H,21,27)
InChIKeyRDSAZTBJPIAMKO-UHFFFAOYSA-N
MW430.53 g/mol
LogP3.88
Rot. Bonds7

About 2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide

2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide (PubChem CID 16961456) has the molecular formula C20H26N6O3S and a molecular weight of 430.53 g/mol. Its IUPAC name is 2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide.

Molecular Properties

Compound Name2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide
PubChem CID16961456
Molecular FormulaC20H26N6O3S
Molecular Weight430.53 g/mol
Exact Mass430.18
IUPAC Name2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide
SMILESCC1CCN(c2nnc(SC(C)C(=O)Nc3cccc([N+](=O)[O-])c3)n2C2CC2)CC1
InChIInChI=1S/C20H26N6O3S/c1-13-8-10-24(11-9-13)19-22-23-20(25(19)16-6-7-16)30-14(2)18(27)21-15-4-3-5-17(12-15)26(28)29/h3-5,12-14,16H,6-11H2,1-2H3,(H,21,27)
InChIKeyRDSAZTBJPIAMKO-UHFFFAOYSA-N
XLogP3.88
TPSA106.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide with MolForge

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Related Compounds

2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)propanamide
CID 16961438
2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-nitrophenyl)propanamide
CID 60598265
N-(4-bromophenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46688468
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(3-nitrophenyl)propanamide
CID 51244965
2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 55496487
(2S)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide
CID 40803822
2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)propanamide
CID 55486404
N-(2-chloro-4-nitrophenyl)-2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 16961420
2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 51319340
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-(3-nitrophenyl)propanamide
CID 51258543
N-(4-chloro-2-fluorophenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55496364
N-(5-chloro-2-methylphenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46694391

Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide?
The IUPAC name of 2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide (CID 16961456) is 2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide.
What is the SMILES notation for 2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide?
The canonical SMILES for 2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide is CC1CCN(c2nnc(SC(C)C(=O)Nc3cccc([N+](=O)[O-])c3)n2C2CC2)CC1.
What is the InChIKey of 2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide?
The InChIKey is RDSAZTBJPIAMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O3S/c1-13-8-10-24(11-9-13)19-22-23-20(25(19)16-6-7-16)30-14(2)18(27)21-15-4-3-5-17(12-15)26(28)29/h3-5,12-14,16H,6-11H2,1-2H3,(H,21,27).
What are the key properties of 2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide?
2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide has a molecular weight of 430.53 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide is sourced from PubChem (CID 16961456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).