N-[3-(4-methoxy-1,3-benzothiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide

C16H12N4O2S — CID 163251160

IUPACN-[3-(4-methoxy-1,3-benzothiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide
SMILESCOc1c(-c2c[nH]c3nc(NC=O)ccc23)ccc2scnc12
InChIInChI=1S/C16H12N4O2S/c1-22-15-9(2-4-12-14(15)19-8-23-12)11-6-17-16-10(11)3-5-13(20-16)18-7-21/h2-8H,1H3,(H2,17,18,20,21)
InChIKeyAPOIEORECHWFNI-UHFFFAOYSA-N
MW324.37 g/mol
LogP3.42
Rot. Bonds4

About N-[3-(4-methoxy-1,3-benzothiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide

N-[3-(4-methoxy-1,3-benzothiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide (PubChem CID 163251160) has the molecular formula C16H12N4O2S and a molecular weight of 324.37 g/mol. Its IUPAC name is N-[3-(4-methoxy-1,3-benzothiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide.

Molecular Properties

Compound NameN-[3-(4-methoxy-1,3-benzothiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide
PubChem CID163251160
Molecular FormulaC16H12N4O2S
Molecular Weight324.37 g/mol
Exact Mass324.07
IUPAC NameN-[3-(4-methoxy-1,3-benzothiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide
SMILESCOc1c(-c2c[nH]c3nc(NC=O)ccc23)ccc2scnc12
InChIInChI=1S/C16H12N4O2S/c1-22-15-9(2-4-12-14(15)19-8-23-12)11-6-17-16-10(11)3-5-13(20-16)18-7-21/h2-8H,1H3,(H2,17,18,20,21)
InChIKeyAPOIEORECHWFNI-UHFFFAOYSA-N
XLogP3.42
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(6-methoxy-1,3-benzothiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide
CID 163251306
cesium;carbanide;cyclopropane;N-[3-(7-methoxyimidazo[1,2-a]pyridin-6-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide
CID 163251591
4-(cyclopropylmethyl)morpholine;N-[3-(2,6-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide
CID 163252100
cis-(1S,2S)-N-[3-(5,7-dimethoxy-[1,3]thiazolo[4,5-b]pyridin-6-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide
CID 163251394
N-[3-(2-methoxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]formamide
CID 163251510
N-[3-(7-chloro-5-methoxy-1,3-benzothiazol-6-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide
CID 163250792
6-(methylamino)-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde
CID 119085910
6-bromo-4-fluoro-5-methoxy-1,3-benzothiazole
CID 163252065
N-[4-[4-[(6-methoxy-3-pyridinyl)sulfanylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide
CID 138572373
ethanol;N-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 163251075
2-fluoro-N-[3-(2-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide
CID 163251350
N-[2-(7-methoxy-1H-indazol-6-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]formamide
CID 170235948

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methoxy-1,3-benzothiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide?
The IUPAC name of N-[3-(4-methoxy-1,3-benzothiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide (CID 163251160) is N-[3-(4-methoxy-1,3-benzothiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide.
What is the SMILES notation for N-[3-(4-methoxy-1,3-benzothiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide?
The canonical SMILES for N-[3-(4-methoxy-1,3-benzothiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide is COc1c(-c2c[nH]c3nc(NC=O)ccc23)ccc2scnc12.
What is the InChIKey of N-[3-(4-methoxy-1,3-benzothiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide?
The InChIKey is APOIEORECHWFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O2S/c1-22-15-9(2-4-12-14(15)19-8-23-12)11-6-17-16-10(11)3-5-13(20-16)18-7-21/h2-8H,1H3,(H2,17,18,20,21).
What are the key properties of N-[3-(4-methoxy-1,3-benzothiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide?
N-[3-(4-methoxy-1,3-benzothiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide has a molecular weight of 324.37 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methoxy-1,3-benzothiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide is sourced from PubChem (CID 163251160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).