Skip to content

Tert-butyl N-[(2S)-2-(acetamidomethyl)-4-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C22H29N5O7S — CID 122627471

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl N-[(2S)-2-(acetamidomethyl)-4-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCC(=O)NC[C@H]1CN(S(=O)(=O)c2cnn3c2OCCC3)c2cc(NC(=O)OC(C)(C)C)ccc2O1
InChIInChI=1S/C22H29N5O7S/c1-14(28)23-11-16-13-27(35(30,31)19-12-24-26-8-5-9-32-20(19)26)17-10-15(6-7-18(17)33-16)25-21(29)34-22(2,3)4/h6-7,10,12,16H,5,8-9,11,13H2,1-4H3,(H,23,28)(H,25,29)/t16-/m0/s1
InChIKeyFNBMEGKKOXVRDJ-INIZCTEOSA-N
MW507.57 g/mol
LogP2.11
Rot. Bonds5

About Tert-butyl N-[(2S)-2-(acetamidomethyl)-4-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

Tert-butyl N-[(2S)-2-(acetamidomethyl)-4-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 122627471) has the molecular formula C22H29N5O7S and a molecular weight of 507.57 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-(acetamidomethyl)-4-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

Compound NameTert-butyl N-[(2S)-2-(acetamidomethyl)-4-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
PubChem CID122627471
Molecular FormulaC22H29N5O7S
Molecular Weight507.57 g/mol
Exact Mass507.18
IUPAC Nametert-butyl N-[(2S)-2-(acetamidomethyl)-4-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCC(=O)NC[C@H]1CN(S(=O)(=O)c2cnn3c2OCCC3)c2cc(NC(=O)OC(C)(C)C)ccc2O1
InChIInChI=1S/C22H29N5O7S/c1-14(28)23-11-16-13-27(35(30,31)19-12-24-26-8-5-9-32-20(19)26)17-10-15(6-7-18(17)33-16)25-21(29)34-22(2,3)4/h6-7,10,12,16H,5,8-9,11,13H2,1-4H3,(H,23,28)(H,25,29)/t16-/m0/s1
InChIKeyFNBMEGKKOXVRDJ-INIZCTEOSA-N
XLogP2.11
TPSA141.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.57
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze Tert-butyl N-[(2S)-2-(acetamidomethyl)-4-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate 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 Tert-butyl N-[(2S)-2-(acetamidomethyl)-4-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The IUPAC name of Tert-butyl N-[(2S)-2-(acetamidomethyl)-4-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 122627471) is tert-butyl N-[(2S)-2-(acetamidomethyl)-4-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.
What is the SMILES notation for Tert-butyl N-[(2S)-2-(acetamidomethyl)-4-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The canonical SMILES for Tert-butyl N-[(2S)-2-(acetamidomethyl)-4-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CC(=O)NC[C@H]1CN(S(=O)(=O)c2cnn3c2OCCC3)c2cc(NC(=O)OC(C)(C)C)ccc2O1.
What is the InChIKey of Tert-butyl N-[(2S)-2-(acetamidomethyl)-4-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The InChIKey is FNBMEGKKOXVRDJ-INIZCTEOSA-N. The full InChI is InChI=1S/C22H29N5O7S/c1-14(28)23-11-16-13-27(35(30,31)19-12-24-26-8-5-9-32-20(19)26)17-10-15(6-7-18(17)33-16)25-21(29)34-22(2,3)4/h6-7,10,12,16H,5,8-9,11,13H2,1-4H3,(H,23,28)(H,25,29)/t16-/m0/s1.
What are the key properties of Tert-butyl N-[(2S)-2-(acetamidomethyl)-4-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
Tert-butyl N-[(2S)-2-(acetamidomethyl)-4-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 507.57 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl N-[(2S)-2-(acetamidomethyl)-4-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 122627471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.