3-(1,3-benzoxazol-2-ylsulfanyl)-2-cyclopropyl-2-(methylamino)propanamide

C14H17N3O2S — CID 63915747

IUPAC3-(1,3-benzoxazol-2-ylsulfanyl)-2-cyclopropyl-2-(methylamino)propanamide
SMILESCNC(CSc1nc2ccccc2o1)(C(N)=O)C1CC1
InChIInChI=1S/C14H17N3O2S/c1-16-14(12(15)18,9-6-7-9)8-20-13-17-10-4-2-3-5-11(10)19-13/h2-5,9,16H,6-8H2,1H3,(H2,15,18)
InChIKeyBEDKIYVQEMAXJP-UHFFFAOYSA-N
MW291.38 g/mol
LogP1.77
Rot. Bonds6

About 3-(1,3-benzoxazol-2-ylsulfanyl)-2-cyclopropyl-2-(methylamino)propanamide

3-(1,3-benzoxazol-2-ylsulfanyl)-2-cyclopropyl-2-(methylamino)propanamide (PubChem CID 63915747) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 3-(1,3-benzoxazol-2-ylsulfanyl)-2-cyclopropyl-2-(methylamino)propanamide.

Molecular Properties

Compound Name3-(1,3-benzoxazol-2-ylsulfanyl)-2-cyclopropyl-2-(methylamino)propanamide
PubChem CID63915747
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name3-(1,3-benzoxazol-2-ylsulfanyl)-2-cyclopropyl-2-(methylamino)propanamide
SMILESCNC(CSc1nc2ccccc2o1)(C(N)=O)C1CC1
InChIInChI=1S/C14H17N3O2S/c1-16-14(12(15)18,9-6-7-9)8-20-13-17-10-4-2-3-5-11(10)19-13/h2-5,9,16H,6-8H2,1H3,(H2,15,18)
InChIKeyBEDKIYVQEMAXJP-UHFFFAOYSA-N
XLogP1.77
TPSA81.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzoxazol-2-ylsulfanyl)-2-cyclopropyl-2-(methylamino)propanamide?
The IUPAC name of 3-(1,3-benzoxazol-2-ylsulfanyl)-2-cyclopropyl-2-(methylamino)propanamide (CID 63915747) is 3-(1,3-benzoxazol-2-ylsulfanyl)-2-cyclopropyl-2-(methylamino)propanamide.
What is the SMILES notation for 3-(1,3-benzoxazol-2-ylsulfanyl)-2-cyclopropyl-2-(methylamino)propanamide?
The canonical SMILES for 3-(1,3-benzoxazol-2-ylsulfanyl)-2-cyclopropyl-2-(methylamino)propanamide is CNC(CSc1nc2ccccc2o1)(C(N)=O)C1CC1.
What is the InChIKey of 3-(1,3-benzoxazol-2-ylsulfanyl)-2-cyclopropyl-2-(methylamino)propanamide?
The InChIKey is BEDKIYVQEMAXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-16-14(12(15)18,9-6-7-9)8-20-13-17-10-4-2-3-5-11(10)19-13/h2-5,9,16H,6-8H2,1H3,(H2,15,18).
What are the key properties of 3-(1,3-benzoxazol-2-ylsulfanyl)-2-cyclopropyl-2-(methylamino)propanamide?
3-(1,3-benzoxazol-2-ylsulfanyl)-2-cyclopropyl-2-(methylamino)propanamide has a molecular weight of 291.38 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzoxazol-2-ylsulfanyl)-2-cyclopropyl-2-(methylamino)propanamide is sourced from PubChem (CID 63915747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).