N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(1-methylpyrazol-4-yl)propoxymethyl]thiophene-2-carboxamide

C23H24ClN5O2S — CID 165154150

IUPACN-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(1-methylpyrazol-4-yl)propoxymethyl]thiophene-2-carboxamide
SMILESCn1cc(CCCOCc2sc(C(=O)NCc3ccc4c(N)nccc4c3)cc2Cl)cn1
InChIInChI=1S/C23H24ClN5O2S/c1-29-13-16(12-28-29)3-2-8-31-14-21-19(24)10-20(32-21)23(30)27-11-15-4-5-18-17(9-15)6-7-26-22(18)25/h4-7,9-10,12-13H,2-3,8,11,14H2,1H3,(H2,25,26)(H,27,30)
InChIKeyFTFZOGMRMNIFRM-UHFFFAOYSA-N
MW470.00 g/mol
LogP4.34
Rot. Bonds9

About N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(1-methylpyrazol-4-yl)propoxymethyl]thiophene-2-carboxamide

N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(1-methylpyrazol-4-yl)propoxymethyl]thiophene-2-carboxamide (PubChem CID 165154150) has the molecular formula C23H24ClN5O2S and a molecular weight of 470.00 g/mol. Its IUPAC name is N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(1-methylpyrazol-4-yl)propoxymethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(1-methylpyrazol-4-yl)propoxymethyl]thiophene-2-carboxamide
PubChem CID165154150
Molecular FormulaC23H24ClN5O2S
Molecular Weight470.00 g/mol
Exact Mass469.13
IUPAC NameN-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(1-methylpyrazol-4-yl)propoxymethyl]thiophene-2-carboxamide
SMILESCn1cc(CCCOCc2sc(C(=O)NCc3ccc4c(N)nccc4c3)cc2Cl)cn1
InChIInChI=1S/C23H24ClN5O2S/c1-29-13-16(12-28-29)3-2-8-31-14-21-19(24)10-20(32-21)23(30)27-11-15-4-5-18-17(9-15)6-7-26-22(18)25/h4-7,9-10,12-13H,2-3,8,11,14H2,1H3,(H2,25,26)(H,27,30)
InChIKeyFTFZOGMRMNIFRM-UHFFFAOYSA-N
XLogP4.34
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.00
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(1-methylpyrazol-4-yl)propoxymethyl]thiophene-2-carboxamide?
The IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(1-methylpyrazol-4-yl)propoxymethyl]thiophene-2-carboxamide (CID 165154150) is N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(1-methylpyrazol-4-yl)propoxymethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(1-methylpyrazol-4-yl)propoxymethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(1-methylpyrazol-4-yl)propoxymethyl]thiophene-2-carboxamide is Cn1cc(CCCOCc2sc(C(=O)NCc3ccc4c(N)nccc4c3)cc2Cl)cn1.
What is the InChIKey of N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(1-methylpyrazol-4-yl)propoxymethyl]thiophene-2-carboxamide?
The InChIKey is FTFZOGMRMNIFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O2S/c1-29-13-16(12-28-29)3-2-8-31-14-21-19(24)10-20(32-21)23(30)27-11-15-4-5-18-17(9-15)6-7-26-22(18)25/h4-7,9-10,12-13H,2-3,8,11,14H2,1H3,(H2,25,26)(H,27,30).
What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(1-methylpyrazol-4-yl)propoxymethyl]thiophene-2-carboxamide?
N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(1-methylpyrazol-4-yl)propoxymethyl]thiophene-2-carboxamide has a molecular weight of 470.00 g/mol, XLogP of 4.34, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(1-methylpyrazol-4-yl)propoxymethyl]thiophene-2-carboxamide is sourced from PubChem (CID 165154150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).