1-ethyl-2-methyl-3-[4-[6-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-2-pyridinyl]-1,3-thiazol-2-yl]guanidine

C19H23N7OS — CID 145104904

IUPAC1-ethyl-2-methyl-3-[4-[6-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-2-pyridinyl]-1,3-thiazol-2-yl]guanidine
SMILESCCN/C(=N\C)Nc1nc(-c2cccc(N3CCc4oc(C)nc4C3)n2)cs1
InChIInChI=1S/C19H23N7OS/c1-4-21-18(20-3)25-19-24-15(11-28-19)13-6-5-7-17(23-13)26-9-8-16-14(10-26)22-12(2)27-16/h5-7,11H,4,8-10H2,1-3H3,(H2,20,21,24,25)
InChIKeyMQVWMKMXAVWIMR-UHFFFAOYSA-N
MW397.51 g/mol
LogP3.07
Rot. Bonds4

About 1-ethyl-2-methyl-3-[4-[6-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-2-pyridinyl]-1,3-thiazol-2-yl]guanidine

1-ethyl-2-methyl-3-[4-[6-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-2-pyridinyl]-1,3-thiazol-2-yl]guanidine (PubChem CID 145104904) has the molecular formula C19H23N7OS and a molecular weight of 397.51 g/mol. Its IUPAC name is 1-ethyl-2-methyl-3-[4-[6-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-2-pyridinyl]-1,3-thiazol-2-yl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-methyl-3-[4-[6-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-2-pyridinyl]-1,3-thiazol-2-yl]guanidine
PubChem CID145104904
Molecular FormulaC19H23N7OS
Molecular Weight397.51 g/mol
Exact Mass397.17
IUPAC Name1-ethyl-2-methyl-3-[4-[6-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-2-pyridinyl]-1,3-thiazol-2-yl]guanidine
SMILESCCN/C(=N\C)Nc1nc(-c2cccc(N3CCc4oc(C)nc4C3)n2)cs1
InChIInChI=1S/C19H23N7OS/c1-4-21-18(20-3)25-19-24-15(11-28-19)13-6-5-7-17(23-13)26-9-8-16-14(10-26)22-12(2)27-16/h5-7,11H,4,8-10H2,1-3H3,(H2,20,21,24,25)
InChIKeyMQVWMKMXAVWIMR-UHFFFAOYSA-N
XLogP3.07
TPSA91.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.51
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-methyl-3-[4-[6-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-2-pyridinyl]-1,3-thiazol-2-yl]guanidine?
The IUPAC name of 1-ethyl-2-methyl-3-[4-[6-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-2-pyridinyl]-1,3-thiazol-2-yl]guanidine (CID 145104904) is 1-ethyl-2-methyl-3-[4-[6-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-2-pyridinyl]-1,3-thiazol-2-yl]guanidine.
What is the SMILES notation for 1-ethyl-2-methyl-3-[4-[6-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-2-pyridinyl]-1,3-thiazol-2-yl]guanidine?
The canonical SMILES for 1-ethyl-2-methyl-3-[4-[6-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-2-pyridinyl]-1,3-thiazol-2-yl]guanidine is CCN/C(=N\C)Nc1nc(-c2cccc(N3CCc4oc(C)nc4C3)n2)cs1.
What is the InChIKey of 1-ethyl-2-methyl-3-[4-[6-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-2-pyridinyl]-1,3-thiazol-2-yl]guanidine?
The InChIKey is MQVWMKMXAVWIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7OS/c1-4-21-18(20-3)25-19-24-15(11-28-19)13-6-5-7-17(23-13)26-9-8-16-14(10-26)22-12(2)27-16/h5-7,11H,4,8-10H2,1-3H3,(H2,20,21,24,25).
What are the key properties of 1-ethyl-2-methyl-3-[4-[6-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-2-pyridinyl]-1,3-thiazol-2-yl]guanidine?
1-ethyl-2-methyl-3-[4-[6-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-2-pyridinyl]-1,3-thiazol-2-yl]guanidine has a molecular weight of 397.51 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-methyl-3-[4-[6-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-2-pyridinyl]-1,3-thiazol-2-yl]guanidine is sourced from PubChem (CID 145104904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).