N-(1,3-benzothiazol-2-ylmethyl)-N,3-dimethyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

C18H16N4OS — CID 166374545

IUPACN-(1,3-benzothiazol-2-ylmethyl)-N,3-dimethyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCc1c[nH]c2ncc(C(=O)N(C)Cc3nc4ccccc4s3)cc12
InChIInChI=1S/C18H16N4OS/c1-11-8-19-17-13(11)7-12(9-20-17)18(23)22(2)10-16-21-14-5-3-4-6-15(14)24-16/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeyDNTNUWCHLMGVEO-UHFFFAOYSA-N
MW336.42 g/mol
LogP3.75
Rot. Bonds3

About N-(1,3-benzothiazol-2-ylmethyl)-N,3-dimethyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

N-(1,3-benzothiazol-2-ylmethyl)-N,3-dimethyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 166374545) has the molecular formula C18H16N4OS and a molecular weight of 336.42 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-N,3-dimethyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-N,3-dimethyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
PubChem CID166374545
Molecular FormulaC18H16N4OS
Molecular Weight336.42 g/mol
Exact Mass336.10
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-N,3-dimethyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCc1c[nH]c2ncc(C(=O)N(C)Cc3nc4ccccc4s3)cc12
InChIInChI=1S/C18H16N4OS/c1-11-8-19-17-13(11)7-12(9-20-17)18(23)22(2)10-16-21-14-5-3-4-6-15(14)24-16/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeyDNTNUWCHLMGVEO-UHFFFAOYSA-N
XLogP3.75
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1H-pyrazole-4-carboxamide
CID 60787815
N-(1,3-benzothiazol-2-ylmethyl)-4-benzoyl-N-methylbenzamide
CID 18117572
N-(1,3-benzothiazol-2-ylmethyl)-3,4-dimethoxy-N-methylbenzamide
CID 9372481
N-(1,3-benzothiazol-2-ylmethyl)-4-ethyl-N,5-dimethylthiophene-2-carboxamide
CID 9393068
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1,3-thiazole-4-carboxamide
CID 55143623
N-(1,3-benzothiazol-2-ylmethyl)-4-(diethylamino)-N-methylbenzamide
CID 55389866
5-acetamido-N-(1,3-benzothiazol-2-ylmethyl)-N-methylthiophene-2-carboxamide
CID 24611300
1-(1,3-benzothiazol-2-ylmethyl)-3-ethyl-1-methylurea
CID 47128028
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-6-morpholin-4-ylpyridine-3-carboxamide
CID 30019585
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-4-phenylmethoxybenzamide
CID 9392276
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-(methylsulfanylmethyl)benzamide
CID 9393692
4-amino-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1H-pyrazole-5-carboxamide
CID 63103405

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-N,3-dimethyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-N,3-dimethyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (CID 166374545) is N-(1,3-benzothiazol-2-ylmethyl)-N,3-dimethyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-N,3-dimethyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-N,3-dimethyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is Cc1c[nH]c2ncc(C(=O)N(C)Cc3nc4ccccc4s3)cc12.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-N,3-dimethyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The InChIKey is DNTNUWCHLMGVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4OS/c1-11-8-19-17-13(11)7-12(9-20-17)18(23)22(2)10-16-21-14-5-3-4-6-15(14)24-16/h3-9H,10H2,1-2H3,(H,19,20).
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-N,3-dimethyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
N-(1,3-benzothiazol-2-ylmethyl)-N,3-dimethyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 336.42 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-N,3-dimethyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 166374545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).