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6-(3-chloro-5-isocyanophenyl)-N-[2-[6-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]pyridine-2-carboxamide

C33H30ClN7O2S — CID 140828757

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC6-(3-chloro-5-isocyanophenyl)-N-[2-[6-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]pyridine-2-carboxamide
SMILES[C-]#[N+]c1cc(Cl)cc(-c2cccc(C(=O)Nc3ccccc3-c3nc4cc(CN5CCN(CCOC)CC5)cnc4s3)n2)c1
InChIInChI=1S/C33H30ClN7O2S/c1-35-25-18-23(17-24(34)19-25)27-8-5-9-29(37-27)31(42)38-28-7-4-3-6-26(28)32-39-30-16-22(20-36-33(30)44-32)21-41-12-10-40(11-13-41)14-15-43-2/h3-9,16-20H,10-15,21H2,2H3,(H,38,42)
InChIKeyHPFAEJDSVGZGKA-UHFFFAOYSA-N
MW624.17 g/mol
LogP6.64
Rot. Bonds9

About 6-(3-chloro-5-isocyanophenyl)-N-[2-[6-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]pyridine-2-carboxamide

6-(3-chloro-5-isocyanophenyl)-N-[2-[6-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]pyridine-2-carboxamide (PubChem CID 140828757) has the molecular formula C33H30ClN7O2S and a molecular weight of 624.17 g/mol. Its IUPAC name is 6-(3-chloro-5-isocyanophenyl)-N-[2-[6-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-(3-chloro-5-isocyanophenyl)-N-[2-[6-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]pyridine-2-carboxamide
PubChem CID140828757
Molecular FormulaC33H30ClN7O2S
Molecular Weight624.17 g/mol
Exact Mass623.19
IUPAC Name6-(3-chloro-5-isocyanophenyl)-N-[2-[6-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]pyridine-2-carboxamide
SMILES[C-]#[N+]c1cc(Cl)cc(-c2cccc(C(=O)Nc3ccccc3-c3nc4cc(CN5CCN(CCOC)CC5)cnc4s3)n2)c1
InChIInChI=1S/C33H30ClN7O2S/c1-35-25-18-23(17-24(34)19-25)27-8-5-9-29(37-27)31(42)38-28-7-4-3-6-26(28)32-39-30-16-22(20-36-33(30)44-32)21-41-12-10-40(11-13-41)14-15-43-2/h3-9,16-20H,10-15,21H2,2H3,(H,38,42)
InChIKeyHPFAEJDSVGZGKA-UHFFFAOYSA-N
XLogP6.64
TPSA87.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.17
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-5-isocyanophenyl)-N-[2-[6-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]pyridine-2-carboxamide?
The IUPAC name of 6-(3-chloro-5-isocyanophenyl)-N-[2-[6-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]pyridine-2-carboxamide (CID 140828757) is 6-(3-chloro-5-isocyanophenyl)-N-[2-[6-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]pyridine-2-carboxamide.
What is the SMILES notation for 6-(3-chloro-5-isocyanophenyl)-N-[2-[6-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]pyridine-2-carboxamide?
The canonical SMILES for 6-(3-chloro-5-isocyanophenyl)-N-[2-[6-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]pyridine-2-carboxamide is [C-]#[N+]c1cc(Cl)cc(-c2cccc(C(=O)Nc3ccccc3-c3nc4cc(CN5CCN(CCOC)CC5)cnc4s3)n2)c1.
What is the InChIKey of 6-(3-chloro-5-isocyanophenyl)-N-[2-[6-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]pyridine-2-carboxamide?
The InChIKey is HPFAEJDSVGZGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30ClN7O2S/c1-35-25-18-23(17-24(34)19-25)27-8-5-9-29(37-27)31(42)38-28-7-4-3-6-26(28)32-39-30-16-22(20-36-33(30)44-32)21-41-12-10-40(11-13-41)14-15-43-2/h3-9,16-20H,10-15,21H2,2H3,(H,38,42).
What are the key properties of 6-(3-chloro-5-isocyanophenyl)-N-[2-[6-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]pyridine-2-carboxamide?
6-(3-chloro-5-isocyanophenyl)-N-[2-[6-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]pyridine-2-carboxamide has a molecular weight of 624.17 g/mol, XLogP of 6.64, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-5-isocyanophenyl)-N-[2-[6-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 140828757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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