3-[5-[methoxy(methyl)carbamoyl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid

C19H19N5O5S — CID 146191972

IUPAC3-[5-[methoxy(methyl)carbamoyl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid
SMILESCON(C)C(=O)c1cc(-c2nccs2)c2oc(N3CC4CC(C3)N4C(=O)O)nc2c1
InChIInChI=1S/C19H19N5O5S/c1-22(28-2)17(25)10-5-13(16-20-3-4-30-16)15-14(6-10)21-18(29-15)23-8-11-7-12(9-23)24(11)19(26)27/h3-6,11-12H,7-9H2,1-2H3,(H,26,27)
InChIKeyANSKDZJKSQDEMH-UHFFFAOYSA-N
MW429.46 g/mol
LogP2.53
Rot. Bonds4

About 3-[5-[methoxy(methyl)carbamoyl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid

3-[5-[methoxy(methyl)carbamoyl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid (PubChem CID 146191972) has the molecular formula C19H19N5O5S and a molecular weight of 429.46 g/mol. Its IUPAC name is 3-[5-[methoxy(methyl)carbamoyl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid.

Molecular Properties

Compound Name3-[5-[methoxy(methyl)carbamoyl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid
PubChem CID146191972
Molecular FormulaC19H19N5O5S
Molecular Weight429.46 g/mol
Exact Mass429.11
IUPAC Name3-[5-[methoxy(methyl)carbamoyl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid
SMILESCON(C)C(=O)c1cc(-c2nccs2)c2oc(N3CC4CC(C3)N4C(=O)O)nc2c1
InChIInChI=1S/C19H19N5O5S/c1-22(28-2)17(25)10-5-13(16-20-3-4-30-16)15-14(6-10)21-18(29-15)23-8-11-7-12(9-23)24(11)19(26)27/h3-6,11-12H,7-9H2,1-2H3,(H,26,27)
InChIKeyANSKDZJKSQDEMH-UHFFFAOYSA-N
XLogP2.53
TPSA112.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[methoxy(methyl)carbamoyl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid?
The IUPAC name of 3-[5-[methoxy(methyl)carbamoyl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid (CID 146191972) is 3-[5-[methoxy(methyl)carbamoyl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid.
What is the SMILES notation for 3-[5-[methoxy(methyl)carbamoyl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid?
The canonical SMILES for 3-[5-[methoxy(methyl)carbamoyl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid is CON(C)C(=O)c1cc(-c2nccs2)c2oc(N3CC4CC(C3)N4C(=O)O)nc2c1.
What is the InChIKey of 3-[5-[methoxy(methyl)carbamoyl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid?
The InChIKey is ANSKDZJKSQDEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O5S/c1-22(28-2)17(25)10-5-13(16-20-3-4-30-16)15-14(6-10)21-18(29-15)23-8-11-7-12(9-23)24(11)19(26)27/h3-6,11-12H,7-9H2,1-2H3,(H,26,27).
What are the key properties of 3-[5-[methoxy(methyl)carbamoyl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid?
3-[5-[methoxy(methyl)carbamoyl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid has a molecular weight of 429.46 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[methoxy(methyl)carbamoyl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid is sourced from PubChem (CID 146191972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).