N-methyl-2-[4-[[3-(propylsulfanylamino)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-oxazole-4-carboxamide

C19H24N6O2S — CID 155599666

IUPACN-methyl-2-[4-[[3-(propylsulfanylamino)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-oxazole-4-carboxamide
SMILESCCCSNC1CC(Nc2c(-c3nc(C(=O)NC)co3)cnc3[nH]ccc23)C1
InChIInChI=1S/C19H24N6O2S/c1-3-6-28-25-12-7-11(8-12)23-16-13-4-5-21-17(13)22-9-14(16)19-24-15(10-27-19)18(26)20-2/h4-5,9-12,25H,3,6-8H2,1-2H3,(H,20,26)(H2,21,22,23)
InChIKeyHGMGJAVYVCLLJU-UHFFFAOYSA-N
MW400.51 g/mol
LogP3.17
Rot. Bonds8

About N-methyl-2-[4-[[3-(propylsulfanylamino)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-oxazole-4-carboxamide

N-methyl-2-[4-[[3-(propylsulfanylamino)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-oxazole-4-carboxamide (PubChem CID 155599666) has the molecular formula C19H24N6O2S and a molecular weight of 400.51 g/mol. Its IUPAC name is N-methyl-2-[4-[[3-(propylsulfanylamino)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-methyl-2-[4-[[3-(propylsulfanylamino)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-oxazole-4-carboxamide
PubChem CID155599666
Molecular FormulaC19H24N6O2S
Molecular Weight400.51 g/mol
Exact Mass400.17
IUPAC NameN-methyl-2-[4-[[3-(propylsulfanylamino)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-oxazole-4-carboxamide
SMILESCCCSNC1CC(Nc2c(-c3nc(C(=O)NC)co3)cnc3[nH]ccc23)C1
InChIInChI=1S/C19H24N6O2S/c1-3-6-28-25-12-7-11(8-12)23-16-13-4-5-21-17(13)22-9-14(16)19-24-15(10-27-19)18(26)20-2/h4-5,9-12,25H,3,6-8H2,1-2H3,(H,20,26)(H2,21,22,23)
InChIKeyHGMGJAVYVCLLJU-UHFFFAOYSA-N
XLogP3.17
TPSA107.87 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[4-[[3-(propylsulfanylamino)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-methyl-2-[4-[[3-(propylsulfanylamino)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-oxazole-4-carboxamide (CID 155599666) is N-methyl-2-[4-[[3-(propylsulfanylamino)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-methyl-2-[4-[[3-(propylsulfanylamino)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-methyl-2-[4-[[3-(propylsulfanylamino)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-oxazole-4-carboxamide is CCCSNC1CC(Nc2c(-c3nc(C(=O)NC)co3)cnc3[nH]ccc23)C1.
What is the InChIKey of N-methyl-2-[4-[[3-(propylsulfanylamino)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-oxazole-4-carboxamide?
The InChIKey is HGMGJAVYVCLLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O2S/c1-3-6-28-25-12-7-11(8-12)23-16-13-4-5-21-17(13)22-9-14(16)19-24-15(10-27-19)18(26)20-2/h4-5,9-12,25H,3,6-8H2,1-2H3,(H,20,26)(H2,21,22,23).
What are the key properties of N-methyl-2-[4-[[3-(propylsulfanylamino)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-oxazole-4-carboxamide?
N-methyl-2-[4-[[3-(propylsulfanylamino)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 400.51 g/mol, XLogP of 3.17, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[4-[[3-(propylsulfanylamino)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 155599666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).