N-(2-methoxy-5-nitrophenyl)-2-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide

C24H28N6O4S — CID 46609151

IUPACN-(2-methoxy-5-nitrophenyl)-2-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C(C)Sc1nnc(N2CCCCC2)n1-c1ccc(C)cc1
InChIInChI=1S/C24H28N6O4S/c1-16-7-9-18(10-8-16)29-23(28-13-5-4-6-14-28)26-27-24(29)35-17(2)22(31)25-20-15-19(30(32)33)11-12-21(20)34-3/h7-12,15,17H,4-6,13-14H2,1-3H3,(H,25,31)
InChIKeyUYOFIMASCHMMIX-UHFFFAOYSA-N
MW496.59 g/mol
LogP4.60
Rot. Bonds8

About N-(2-methoxy-5-nitrophenyl)-2-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-(2-methoxy-5-nitrophenyl)-2-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 46609151) has the molecular formula C24H28N6O4S and a molecular weight of 496.59 g/mol. Its IUPAC name is N-(2-methoxy-5-nitrophenyl)-2-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(2-methoxy-5-nitrophenyl)-2-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID46609151
Molecular FormulaC24H28N6O4S
Molecular Weight496.59 g/mol
Exact Mass496.19
IUPAC NameN-(2-methoxy-5-nitrophenyl)-2-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C(C)Sc1nnc(N2CCCCC2)n1-c1ccc(C)cc1
InChIInChI=1S/C24H28N6O4S/c1-16-7-9-18(10-8-16)29-23(28-13-5-4-6-14-28)26-27-24(29)35-17(2)22(31)25-20-15-19(30(32)33)11-12-21(20)34-3/h7-12,15,17H,4-6,13-14H2,1-3H3,(H,25,31)
InChIKeyUYOFIMASCHMMIX-UHFFFAOYSA-N
XLogP4.60
TPSA115.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-(2-ethoxyphenyl)-2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55425639
N-(2,5-difluorophenyl)-2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43018023
(2R)-N-carbamoyl-2-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40669067
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide
CID 46646680
(2S)-N-(2-methoxy-4-nitrophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide
CID 7877217
2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)propanamide
CID 46685265
N-(3-acetylphenyl)-2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46609912
(2S)-N-(2-methoxy-5-nitrophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2661086
2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide
CID 75657180
(2S)-N-(tert-butylcarbamoyl)-2-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 25359408
N-(2-methoxy-5-nitrophenyl)-2-(1-propan-2-ylimidazol-2-yl)sulfanylpropanamide
CID 17420061
(2S)-2-[[4-cyclopentyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2377010

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-5-nitrophenyl)-2-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(2-methoxy-5-nitrophenyl)-2-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 46609151) is N-(2-methoxy-5-nitrophenyl)-2-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(2-methoxy-5-nitrophenyl)-2-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(2-methoxy-5-nitrophenyl)-2-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide is COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)Sc1nnc(N2CCCCC2)n1-c1ccc(C)cc1.
What is the InChIKey of N-(2-methoxy-5-nitrophenyl)-2-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is UYOFIMASCHMMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O4S/c1-16-7-9-18(10-8-16)29-23(28-13-5-4-6-14-28)26-27-24(29)35-17(2)22(31)25-20-15-19(30(32)33)11-12-21(20)34-3/h7-12,15,17H,4-6,13-14H2,1-3H3,(H,25,31).
What are the key properties of N-(2-methoxy-5-nitrophenyl)-2-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(2-methoxy-5-nitrophenyl)-2-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 496.59 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-5-nitrophenyl)-2-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 46609151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).