N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide

C24H26N4O2S — CID 78860343

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide
SMILESO=C(Nc1ccccc1)Nc1ccc(C(=O)NCCCN2CCc3ccccc3C2)s1
InChIInChI=1S/C24H26N4O2S/c29-23(25-14-6-15-28-16-13-18-7-4-5-8-19(18)17-28)21-11-12-22(31-21)27-24(30)26-20-9-2-1-3-10-20/h1-5,7-12H,6,13-17H2,(H,25,29)(H2,26,27,30)
InChIKeyPSLXXUUJBYYFRI-UHFFFAOYSA-N
MW434.57 g/mol
LogP4.57
Rot. Bonds7

About N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide (PubChem CID 78860343) has the molecular formula C24H26N4O2S and a molecular weight of 434.57 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide
PubChem CID78860343
Molecular FormulaC24H26N4O2S
Molecular Weight434.57 g/mol
Exact Mass434.18
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide
SMILESO=C(Nc1ccccc1)Nc1ccc(C(=O)NCCCN2CCc3ccccc3C2)s1
InChIInChI=1S/C24H26N4O2S/c29-23(25-14-6-15-28-16-13-18-7-4-5-8-19(18)17-28)21-11-12-22(31-21)27-24(30)26-20-9-2-1-3-10-20/h1-5,7-12H,6,13-17H2,(H,25,29)(H2,26,27,30)
InChIKeyPSLXXUUJBYYFRI-UHFFFAOYSA-N
XLogP4.57
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide
CID 78852434
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4,5-dimethylthiophene-2-carboxamide
CID 39617601
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzamide
CID 71271945
N-(2-phenoxyethyl)-5-(phenylcarbamoylamino)thiophene-2-carboxamide
CID 78846484
5-(cyclopropanecarbonylamino)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]thiophene-2-carboxamide
CID 86938580
N-[3-(2-methylpropoxy)propyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide
CID 78849686
5-(phenylcarbamoylamino)-N-[(1-phenylcyclopropyl)methyl]thiophene-2-carboxamide
CID 78849767
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]furan-2-carboxamide
CID 39614119
2-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide
CID 112708220
N-[4-(4-methylpiperazin-1-yl)phenyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide
CID 78849662
N-(1-benzylpiperidin-4-yl)-5-(phenylcarbamoylamino)thiophene-2-carboxamide
CID 78850266
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-oxidopyridin-1-ium-4-carboxamide
CID 55611520

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide (CID 78860343) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide is O=C(Nc1ccccc1)Nc1ccc(C(=O)NCCCN2CCc3ccccc3C2)s1.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide?
The InChIKey is PSLXXUUJBYYFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2S/c29-23(25-14-6-15-28-16-13-18-7-4-5-8-19(18)17-28)21-11-12-22(31-21)27-24(30)26-20-9-2-1-3-10-20/h1-5,7-12H,6,13-17H2,(H,25,29)(H2,26,27,30).
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide has a molecular weight of 434.57 g/mol, XLogP of 4.57, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide is sourced from PubChem (CID 78860343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).