1-[[(6S)-6-(2-fluoroethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-methylidene-oxo-λ6-sulfanyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

C22H28FN5O3S — CID 160615216

IUPAC1-[[(6S)-6-(2-fluoroethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-methylidene-oxo-λ6-sulfanyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESC=S(=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1cnn2c1OC[C@@H](NCCF)C2
InChIInChI=1S/C22H28FN5O3S/c1-32(30,19-11-25-28-12-16(24-9-8-23)13-31-21(19)28)27-22(29)26-20-17-6-2-4-14(17)10-15-5-3-7-18(15)20/h10-11,16,24H,1-9,12-13H2,(H2,26,27,29,30)/t16-,32?/m0/s1
InChIKeyBJQCKYYLVQGFFM-KXJSNILUSA-N
MW461.56 g/mol
LogP1.99
Rot. Bonds6

About 1-[[(6S)-6-(2-fluoroethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-methylidene-oxo-λ6-sulfanyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

1-[[(6S)-6-(2-fluoroethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-methylidene-oxo-λ6-sulfanyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (PubChem CID 160615216) has the molecular formula C22H28FN5O3S and a molecular weight of 461.56 g/mol. Its IUPAC name is 1-[[(6S)-6-(2-fluoroethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-methylidene-oxo-λ6-sulfanyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.

Molecular Properties

Compound Name1-[[(6S)-6-(2-fluoroethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-methylidene-oxo-λ6-sulfanyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
PubChem CID160615216
Molecular FormulaC22H28FN5O3S
Molecular Weight461.56 g/mol
Exact Mass461.19
IUPAC Name1-[[(6S)-6-(2-fluoroethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-methylidene-oxo-λ6-sulfanyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESC=S(=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1cnn2c1OC[C@@H](NCCF)C2
InChIInChI=1S/C22H28FN5O3S/c1-32(30,19-11-25-28-12-16(24-9-8-23)13-31-21(19)28)27-22(29)26-20-17-6-2-4-14(17)10-15-5-3-7-18(15)20/h10-11,16,24H,1-9,12-13H2,(H2,26,27,29,30)/t16-,32?/m0/s1
InChIKeyBJQCKYYLVQGFFM-KXJSNILUSA-N
XLogP1.99
TPSA97.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[[(6S)-6-(2-fluoroethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-methylidene-oxo-λ6-sulfanyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[(6S)-6-(2-fluoroethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-methylidene-oxo-λ6-sulfanyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The IUPAC name of 1-[[(6S)-6-(2-fluoroethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-methylidene-oxo-λ6-sulfanyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (CID 160615216) is 1-[[(6S)-6-(2-fluoroethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-methylidene-oxo-λ6-sulfanyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.
What is the SMILES notation for 1-[[(6S)-6-(2-fluoroethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-methylidene-oxo-λ6-sulfanyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The canonical SMILES for 1-[[(6S)-6-(2-fluoroethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-methylidene-oxo-λ6-sulfanyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is C=S(=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1cnn2c1OC[C@@H](NCCF)C2.
What is the InChIKey of 1-[[(6S)-6-(2-fluoroethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-methylidene-oxo-λ6-sulfanyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The InChIKey is BJQCKYYLVQGFFM-KXJSNILUSA-N. The full InChI is InChI=1S/C22H28FN5O3S/c1-32(30,19-11-25-28-12-16(24-9-8-23)13-31-21(19)28)27-22(29)26-20-17-6-2-4-14(17)10-15-5-3-7-18(15)20/h10-11,16,24H,1-9,12-13H2,(H2,26,27,29,30)/t16-,32?/m0/s1.
What are the key properties of 1-[[(6S)-6-(2-fluoroethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-methylidene-oxo-λ6-sulfanyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
1-[[(6S)-6-(2-fluoroethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-methylidene-oxo-λ6-sulfanyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea has a molecular weight of 461.56 g/mol, XLogP of 1.99, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(6S)-6-(2-fluoroethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-methylidene-oxo-λ6-sulfanyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is sourced from PubChem (CID 160615216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).