N-(methylcarbamoyl)-2-[[5-[2-(4-methylphenyl)quinolin-4-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

C26H26N6O2S — CID 16510287

IUPACN-(methylcarbamoyl)-2-[[5-[2-(4-methylphenyl)quinolin-4-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESC=CCn1c(SC(C)C(=O)NC(=O)NC)nnc1-c1cc(-c2ccc(C)cc2)nc2ccccc12
InChIInChI=1S/C26H26N6O2S/c1-5-14-32-23(30-31-26(32)35-17(3)24(33)29-25(34)27-4)20-15-22(18-12-10-16(2)11-13-18)28-21-9-7-6-8-19(20)21/h5-13,15,17H,1,14H2,2-4H3,(H2,27,29,33,34)
InChIKeyBVMYWSVRJUHFEC-UHFFFAOYSA-N
MW486.60 g/mol
LogP4.59
Rot. Bonds7

About N-(methylcarbamoyl)-2-[[5-[2-(4-methylphenyl)quinolin-4-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-(methylcarbamoyl)-2-[[5-[2-(4-methylphenyl)quinolin-4-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 16510287) has the molecular formula C26H26N6O2S and a molecular weight of 486.60 g/mol. Its IUPAC name is N-(methylcarbamoyl)-2-[[5-[2-(4-methylphenyl)quinolin-4-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(methylcarbamoyl)-2-[[5-[2-(4-methylphenyl)quinolin-4-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID16510287
Molecular FormulaC26H26N6O2S
Molecular Weight486.60 g/mol
Exact Mass486.18
IUPAC NameN-(methylcarbamoyl)-2-[[5-[2-(4-methylphenyl)quinolin-4-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESC=CCn1c(SC(C)C(=O)NC(=O)NC)nnc1-c1cc(-c2ccc(C)cc2)nc2ccccc12
InChIInChI=1S/C26H26N6O2S/c1-5-14-32-23(30-31-26(32)35-17(3)24(33)29-25(34)27-4)20-15-22(18-12-10-16(2)11-13-18)28-21-9-7-6-8-19(20)21/h5-13,15,17H,1,14H2,2-4H3,(H2,27,29,33,34)
InChIKeyBVMYWSVRJUHFEC-UHFFFAOYSA-N
XLogP4.59
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.60
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-carbamoyl-2-[[5-[2-(4-methylphenyl)quinolin-4-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 16510288
N-cyclopropyl-2-[[5-[2-(4-methylphenyl)quinolin-4-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42977974
2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 55421996
(2S)-N-(ethylcarbamoyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2638972
N-cyclopropyl-2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 17432272
2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
CID 112782144
N-[(4-methylphenyl)methyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
CID 51234719
N-(2-chlorophenyl)-2-[[5-(2-phenylquinolin-4-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19727607
(2R)-N-(tert-butylcarbamoyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8888410
3-ethyl-5-[[5-[2-(4-methylphenyl)quinolin-4-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 46528724
(2R)-2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)propanamide
CID 8938930
2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 4037372

Frequently Asked Questions

What is the IUPAC name of N-(methylcarbamoyl)-2-[[5-[2-(4-methylphenyl)quinolin-4-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(methylcarbamoyl)-2-[[5-[2-(4-methylphenyl)quinolin-4-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 16510287) is N-(methylcarbamoyl)-2-[[5-[2-(4-methylphenyl)quinolin-4-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(methylcarbamoyl)-2-[[5-[2-(4-methylphenyl)quinolin-4-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(methylcarbamoyl)-2-[[5-[2-(4-methylphenyl)quinolin-4-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is C=CCn1c(SC(C)C(=O)NC(=O)NC)nnc1-c1cc(-c2ccc(C)cc2)nc2ccccc12.
What is the InChIKey of N-(methylcarbamoyl)-2-[[5-[2-(4-methylphenyl)quinolin-4-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is BVMYWSVRJUHFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O2S/c1-5-14-32-23(30-31-26(32)35-17(3)24(33)29-25(34)27-4)20-15-22(18-12-10-16(2)11-13-18)28-21-9-7-6-8-19(20)21/h5-13,15,17H,1,14H2,2-4H3,(H2,27,29,33,34).
What are the key properties of N-(methylcarbamoyl)-2-[[5-[2-(4-methylphenyl)quinolin-4-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(methylcarbamoyl)-2-[[5-[2-(4-methylphenyl)quinolin-4-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 486.60 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(methylcarbamoyl)-2-[[5-[2-(4-methylphenyl)quinolin-4-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 16510287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).