tert-butyl N-(2-fluoroethyl)-N-[(6S)-3-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-methylidene-oxo-λ6-sulfanyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]carbamate

C27H36FN5O5S — CID 160615217

IUPACtert-butyl N-(2-fluoroethyl)-N-[(6S)-3-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-methylidene-oxo-λ6-sulfanyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]carbamate
SMILESC=S(=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1cnn2c1OC[C@@H](N(CCF)C(=O)OC(C)(C)C)C2
InChIInChI=1S/C27H36FN5O5S/c1-27(2,3)38-26(35)32(12-11-28)19-15-33-24(37-16-19)22(14-29-33)39(4,36)31-25(34)30-23-20-9-5-7-17(20)13-18-8-6-10-21(18)23/h13-14,19H,4-12,15-16H2,1-3H3,(H2,30,31,34,36)/t19-,39?/m0/s1
InChIKeySRYRJTSOELBLAN-UGMFIPNESA-N
MW561.68 g/mol
LogP3.64
Rot. Bonds6

About tert-butyl N-(2-fluoroethyl)-N-[(6S)-3-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-methylidene-oxo-λ6-sulfanyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]carbamate

tert-butyl N-(2-fluoroethyl)-N-[(6S)-3-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-methylidene-oxo-λ6-sulfanyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]carbamate (PubChem CID 160615217) has the molecular formula C27H36FN5O5S and a molecular weight of 561.68 g/mol. Its IUPAC name is tert-butyl N-(2-fluoroethyl)-N-[(6S)-3-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-methylidene-oxo-λ6-sulfanyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-fluoroethyl)-N-[(6S)-3-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-methylidene-oxo-λ6-sulfanyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]carbamate
PubChem CID160615217
Molecular FormulaC27H36FN5O5S
Molecular Weight561.68 g/mol
Exact Mass561.24
IUPAC Nametert-butyl N-(2-fluoroethyl)-N-[(6S)-3-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-methylidene-oxo-λ6-sulfanyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]carbamate
SMILESC=S(=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1cnn2c1OC[C@@H](N(CCF)C(=O)OC(C)(C)C)C2
InChIInChI=1S/C27H36FN5O5S/c1-27(2,3)38-26(35)32(12-11-28)19-15-33-24(37-16-19)22(14-29-33)39(4,36)31-25(34)30-23-20-9-5-7-17(20)13-18-8-6-10-21(18)23/h13-14,19H,4-12,15-16H2,1-3H3,(H2,30,31,34,36)/t19-,39?/m0/s1
InChIKeySRYRJTSOELBLAN-UGMFIPNESA-N
XLogP3.64
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.68
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-(2-fluoroethyl)-N-[(6S)-3-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-methylidene-oxo-λ6-sulfanyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-fluoroethyl)-N-[(6S)-3-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-methylidene-oxo-λ6-sulfanyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]carbamate?
The IUPAC name of tert-butyl N-(2-fluoroethyl)-N-[(6S)-3-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-methylidene-oxo-λ6-sulfanyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]carbamate (CID 160615217) is tert-butyl N-(2-fluoroethyl)-N-[(6S)-3-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-methylidene-oxo-λ6-sulfanyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-(2-fluoroethyl)-N-[(6S)-3-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-methylidene-oxo-λ6-sulfanyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]carbamate?
The canonical SMILES for tert-butyl N-(2-fluoroethyl)-N-[(6S)-3-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-methylidene-oxo-λ6-sulfanyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]carbamate is C=S(=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1cnn2c1OC[C@@H](N(CCF)C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl N-(2-fluoroethyl)-N-[(6S)-3-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-methylidene-oxo-λ6-sulfanyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]carbamate?
The InChIKey is SRYRJTSOELBLAN-UGMFIPNESA-N. The full InChI is InChI=1S/C27H36FN5O5S/c1-27(2,3)38-26(35)32(12-11-28)19-15-33-24(37-16-19)22(14-29-33)39(4,36)31-25(34)30-23-20-9-5-7-17(20)13-18-8-6-10-21(18)23/h13-14,19H,4-12,15-16H2,1-3H3,(H2,30,31,34,36)/t19-,39?/m0/s1.
What are the key properties of tert-butyl N-(2-fluoroethyl)-N-[(6S)-3-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-methylidene-oxo-λ6-sulfanyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]carbamate?
tert-butyl N-(2-fluoroethyl)-N-[(6S)-3-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-methylidene-oxo-λ6-sulfanyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]carbamate has a molecular weight of 561.68 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-fluoroethyl)-N-[(6S)-3-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-methylidene-oxo-λ6-sulfanyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]carbamate is sourced from PubChem (CID 160615217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).