N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[3-(4-piperazin-1-ylphenoxy)thiophen-2-yl]methyl]thiophene-2-carboxamide

C30H28ClN5O2S2 — CID 163214333

IUPACN-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[3-(4-piperazin-1-ylphenoxy)thiophen-2-yl]methyl]thiophene-2-carboxamide
SMILESNc1nccc2cc(CNC(=O)c3cc(Cl)c(Cc4sccc4Oc4ccc(N5CCNCC5)cc4)s3)ccc12
InChIInChI=1S/C30H28ClN5O2S2/c31-24-16-28(30(37)35-18-19-1-6-23-20(15-19)7-9-34-29(23)32)40-26(24)17-27-25(8-14-39-27)38-22-4-2-21(3-5-22)36-12-10-33-11-13-36/h1-9,14-16,33H,10-13,17-18H2,(H2,32,34)(H,35,37)
InChIKeyPFRNNYYYBCLRBY-UHFFFAOYSA-N
MW590.17 g/mol
LogP6.32
Rot. Bonds8

About N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[3-(4-piperazin-1-ylphenoxy)thiophen-2-yl]methyl]thiophene-2-carboxamide

N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[3-(4-piperazin-1-ylphenoxy)thiophen-2-yl]methyl]thiophene-2-carboxamide (PubChem CID 163214333) has the molecular formula C30H28ClN5O2S2 and a molecular weight of 590.17 g/mol. Its IUPAC name is N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[3-(4-piperazin-1-ylphenoxy)thiophen-2-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[3-(4-piperazin-1-ylphenoxy)thiophen-2-yl]methyl]thiophene-2-carboxamide
PubChem CID163214333
Molecular FormulaC30H28ClN5O2S2
Molecular Weight590.17 g/mol
Exact Mass589.14
IUPAC NameN-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[3-(4-piperazin-1-ylphenoxy)thiophen-2-yl]methyl]thiophene-2-carboxamide
SMILESNc1nccc2cc(CNC(=O)c3cc(Cl)c(Cc4sccc4Oc4ccc(N5CCNCC5)cc4)s3)ccc12
InChIInChI=1S/C30H28ClN5O2S2/c31-24-16-28(30(37)35-18-19-1-6-23-20(15-19)7-9-34-29(23)32)40-26(24)17-27-25(8-14-39-27)38-22-4-2-21(3-5-22)36-12-10-33-11-13-36/h1-9,14-16,33H,10-13,17-18H2,(H2,32,34)(H,35,37)
InChIKeyPFRNNYYYBCLRBY-UHFFFAOYSA-N
XLogP6.32
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.17
LogP ≤ 56.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[3-(4-piperazin-1-ylphenoxy)thiophen-2-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[3-(4-piperazin-1-ylphenoxy)thiophen-2-yl]methyl]thiophene-2-carboxamide (CID 163214333) is N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[3-(4-piperazin-1-ylphenoxy)thiophen-2-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[3-(4-piperazin-1-ylphenoxy)thiophen-2-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[3-(4-piperazin-1-ylphenoxy)thiophen-2-yl]methyl]thiophene-2-carboxamide is Nc1nccc2cc(CNC(=O)c3cc(Cl)c(Cc4sccc4Oc4ccc(N5CCNCC5)cc4)s3)ccc12.
What is the InChIKey of N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[3-(4-piperazin-1-ylphenoxy)thiophen-2-yl]methyl]thiophene-2-carboxamide?
The InChIKey is PFRNNYYYBCLRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN5O2S2/c31-24-16-28(30(37)35-18-19-1-6-23-20(15-19)7-9-34-29(23)32)40-26(24)17-27-25(8-14-39-27)38-22-4-2-21(3-5-22)36-12-10-33-11-13-36/h1-9,14-16,33H,10-13,17-18H2,(H2,32,34)(H,35,37).
What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[3-(4-piperazin-1-ylphenoxy)thiophen-2-yl]methyl]thiophene-2-carboxamide?
N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[3-(4-piperazin-1-ylphenoxy)thiophen-2-yl]methyl]thiophene-2-carboxamide has a molecular weight of 590.17 g/mol, XLogP of 6.32, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[3-(4-piperazin-1-ylphenoxy)thiophen-2-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 163214333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).