1-[[[3-[6-amino-5-(2-methyl-1,3-oxazol-5-yl)-3-pyridinyl]-4-methylphenyl]sulfanylamino]methyl]cyclopropan-1-ol

C20H22N4O2S — CID 139499899

IUPAC1-[[[3-[6-amino-5-(2-methyl-1,3-oxazol-5-yl)-3-pyridinyl]-4-methylphenyl]sulfanylamino]methyl]cyclopropan-1-ol
SMILESCc1ncc(-c2cc(-c3cc(SNCC4(O)CC4)ccc3C)cnc2N)o1
InChIInChI=1S/C20H22N4O2S/c1-12-3-4-15(27-24-11-20(25)5-6-20)8-16(12)14-7-17(19(21)23-9-14)18-10-22-13(2)26-18/h3-4,7-10,24-25H,5-6,11H2,1-2H3,(H2,21,23)
InChIKeyQKAMELXNUSSHJE-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.72
Rot. Bonds6

About 1-[[[3-[6-amino-5-(2-methyl-1,3-oxazol-5-yl)-3-pyridinyl]-4-methylphenyl]sulfanylamino]methyl]cyclopropan-1-ol

1-[[[3-[6-amino-5-(2-methyl-1,3-oxazol-5-yl)-3-pyridinyl]-4-methylphenyl]sulfanylamino]methyl]cyclopropan-1-ol (PubChem CID 139499899) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is 1-[[[3-[6-amino-5-(2-methyl-1,3-oxazol-5-yl)-3-pyridinyl]-4-methylphenyl]sulfanylamino]methyl]cyclopropan-1-ol.

Molecular Properties

Compound Name1-[[[3-[6-amino-5-(2-methyl-1,3-oxazol-5-yl)-3-pyridinyl]-4-methylphenyl]sulfanylamino]methyl]cyclopropan-1-ol
PubChem CID139499899
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Name1-[[[3-[6-amino-5-(2-methyl-1,3-oxazol-5-yl)-3-pyridinyl]-4-methylphenyl]sulfanylamino]methyl]cyclopropan-1-ol
SMILESCc1ncc(-c2cc(-c3cc(SNCC4(O)CC4)ccc3C)cnc2N)o1
InChIInChI=1S/C20H22N4O2S/c1-12-3-4-15(27-24-11-20(25)5-6-20)8-16(12)14-7-17(19(21)23-9-14)18-10-22-13(2)26-18/h3-4,7-10,24-25H,5-6,11H2,1-2H3,(H2,21,23)
InChIKeyQKAMELXNUSSHJE-UHFFFAOYSA-N
XLogP3.72
TPSA97.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[[3-[6-amino-5-(2-methyl-1,3-oxazol-5-yl)-3-pyridinyl]-4-methylphenyl]sulfanylamino]methyl]cyclopropan-1-ol?
The IUPAC name of 1-[[[3-[6-amino-5-(2-methyl-1,3-oxazol-5-yl)-3-pyridinyl]-4-methylphenyl]sulfanylamino]methyl]cyclopropan-1-ol (CID 139499899) is 1-[[[3-[6-amino-5-(2-methyl-1,3-oxazol-5-yl)-3-pyridinyl]-4-methylphenyl]sulfanylamino]methyl]cyclopropan-1-ol.
What is the SMILES notation for 1-[[[3-[6-amino-5-(2-methyl-1,3-oxazol-5-yl)-3-pyridinyl]-4-methylphenyl]sulfanylamino]methyl]cyclopropan-1-ol?
The canonical SMILES for 1-[[[3-[6-amino-5-(2-methyl-1,3-oxazol-5-yl)-3-pyridinyl]-4-methylphenyl]sulfanylamino]methyl]cyclopropan-1-ol is Cc1ncc(-c2cc(-c3cc(SNCC4(O)CC4)ccc3C)cnc2N)o1.
What is the InChIKey of 1-[[[3-[6-amino-5-(2-methyl-1,3-oxazol-5-yl)-3-pyridinyl]-4-methylphenyl]sulfanylamino]methyl]cyclopropan-1-ol?
The InChIKey is QKAMELXNUSSHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-12-3-4-15(27-24-11-20(25)5-6-20)8-16(12)14-7-17(19(21)23-9-14)18-10-22-13(2)26-18/h3-4,7-10,24-25H,5-6,11H2,1-2H3,(H2,21,23).
What are the key properties of 1-[[[3-[6-amino-5-(2-methyl-1,3-oxazol-5-yl)-3-pyridinyl]-4-methylphenyl]sulfanylamino]methyl]cyclopropan-1-ol?
1-[[[3-[6-amino-5-(2-methyl-1,3-oxazol-5-yl)-3-pyridinyl]-4-methylphenyl]sulfanylamino]methyl]cyclopropan-1-ol has a molecular weight of 382.49 g/mol, XLogP of 3.72, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[3-[6-amino-5-(2-methyl-1,3-oxazol-5-yl)-3-pyridinyl]-4-methylphenyl]sulfanylamino]methyl]cyclopropan-1-ol is sourced from PubChem (CID 139499899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).