N-[(Z)-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide

C27H29N3O2S — CID 100611053

IUPACN-[(Z)-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCCN2CCc3ccccc3C2)cc1
InChIInChI=1S/C27H29N3O2S/c1-20-9-11-22(12-10-20)26(31)29-25(18-24-8-4-17-33-24)27(32)28-14-5-15-30-16-13-21-6-2-3-7-23(21)19-30/h2-4,6-12,17-18H,5,13-16,19H2,1H3,(H,28,32)(H,29,31)/b25-18-
InChIKeyRCLRTXQEGISHQY-BWAHOGKJSA-N
MW459.62 g/mol
LogP4.39
Rot. Bonds8

About N-[(Z)-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide

N-[(Z)-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide (PubChem CID 100611053) has the molecular formula C27H29N3O2S and a molecular weight of 459.62 g/mol. Its IUPAC name is N-[(Z)-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(Z)-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide
PubChem CID100611053
Molecular FormulaC27H29N3O2S
Molecular Weight459.62 g/mol
Exact Mass459.20
IUPAC NameN-[(Z)-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCCN2CCc3ccccc3C2)cc1
InChIInChI=1S/C27H29N3O2S/c1-20-9-11-22(12-10-20)26(31)29-25(18-24-8-4-17-33-24)27(32)28-14-5-15-30-16-13-21-6-2-3-7-23(21)19-30/h2-4,6-12,17-18H,5,13-16,19H2,1H3,(H,28,32)(H,29,31)/b25-18-
InChIKeyRCLRTXQEGISHQY-BWAHOGKJSA-N
XLogP4.39
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.62
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-(3-methoxypropylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide
CID 3104263
4-methyl-N-[(Z)-3-oxo-3-(2-phenoxyethylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100544055
3,4-dimethoxy-N-[(Z)-3-oxo-3-(3-piperidin-1-ylpropylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100544561
N-[(Z)-3-[2-(3,4-dimethylphenoxy)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide
CID 100560925
3-methyl-N-[(Z)-3-[3-(2-methyl-2,3-dihydroindol-1-yl)propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 133224681
3-methyl-N-[(Z)-3-[3-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 125058426
N-[(Z)-3-(butylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide
CID 100723259
N-[(Z)-3-[2-(4-ethylphenoxy)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide
CID 100557918
N-[3-(3-imidazol-1-ylpropylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethylbenzamide
CID 6618306
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methoxybenzamide
CID 39614213
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzamide
CID 71271945
2-methyl-N-[(Z)-3-[3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100743414

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide?
The IUPAC name of N-[(Z)-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide (CID 100611053) is N-[(Z)-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[(Z)-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[(Z)-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCCN2CCc3ccccc3C2)cc1.
What is the InChIKey of N-[(Z)-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide?
The InChIKey is RCLRTXQEGISHQY-BWAHOGKJSA-N. The full InChI is InChI=1S/C27H29N3O2S/c1-20-9-11-22(12-10-20)26(31)29-25(18-24-8-4-17-33-24)27(32)28-14-5-15-30-16-13-21-6-2-3-7-23(21)19-30/h2-4,6-12,17-18H,5,13-16,19H2,1H3,(H,28,32)(H,29,31)/b25-18-.
What are the key properties of N-[(Z)-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide?
N-[(Z)-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide has a molecular weight of 459.62 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide is sourced from PubChem (CID 100611053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).