tert-butyl N-[(2S)-2-(acetamidomethyl)-4-imidazo[2,1-b][1,3]thiazol-5-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C21H25N5O6S2 — CID 122627470

IUPACtert-butyl N-[(2S)-2-(acetamidomethyl)-4-imidazo[2,1-b][1,3]thiazol-5-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCC(=O)NC[C@H]1CN(S(=O)(=O)c2cnc3sccn23)c2cc(NC(=O)OC(C)(C)C)ccc2O1
InChIInChI=1S/C21H25N5O6S2/c1-13(27)22-10-15-12-26(34(29,30)18-11-23-19-25(18)7-8-33-19)16-9-14(5-6-17(16)31-15)24-20(28)32-21(2,3)4/h5-9,11,15H,10,12H2,1-4H3,(H,22,27)(H,24,28)/t15-/m0/s1
InChIKeySEEYAPUZJIMTDE-HNNXBMFYSA-N
MW507.59 g/mol
LogP2.84
Rot. Bonds5

About tert-butyl N-[(2S)-2-(acetamidomethyl)-4-imidazo[2,1-b][1,3]thiazol-5-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

tert-butyl N-[(2S)-2-(acetamidomethyl)-4-imidazo[2,1-b][1,3]thiazol-5-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 122627470) has the molecular formula C21H25N5O6S2 and a molecular weight of 507.59 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-(acetamidomethyl)-4-imidazo[2,1-b][1,3]thiazol-5-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-(acetamidomethyl)-4-imidazo[2,1-b][1,3]thiazol-5-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
PubChem CID122627470
Molecular FormulaC21H25N5O6S2
Molecular Weight507.59 g/mol
Exact Mass507.12
IUPAC Nametert-butyl N-[(2S)-2-(acetamidomethyl)-4-imidazo[2,1-b][1,3]thiazol-5-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCC(=O)NC[C@H]1CN(S(=O)(=O)c2cnc3sccn23)c2cc(NC(=O)OC(C)(C)C)ccc2O1
InChIInChI=1S/C21H25N5O6S2/c1-13(27)22-10-15-12-26(34(29,30)18-11-23-19-25(18)7-8-33-19)16-9-14(5-6-17(16)31-15)24-20(28)32-21(2,3)4/h5-9,11,15H,10,12H2,1-4H3,(H,22,27)(H,24,28)/t15-/m0/s1
InChIKeySEEYAPUZJIMTDE-HNNXBMFYSA-N
XLogP2.84
TPSA131.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.59
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[(2S)-2-(acetamidomethyl)-4-imidazo[2,1-b][1,3]thiazol-5-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-(acetamidomethyl)-4-imidazo[2,1-b][1,3]thiazol-5-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-(acetamidomethyl)-4-imidazo[2,1-b][1,3]thiazol-5-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 122627470) is tert-butyl N-[(2S)-2-(acetamidomethyl)-4-imidazo[2,1-b][1,3]thiazol-5-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-(acetamidomethyl)-4-imidazo[2,1-b][1,3]thiazol-5-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-(acetamidomethyl)-4-imidazo[2,1-b][1,3]thiazol-5-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CC(=O)NC[C@H]1CN(S(=O)(=O)c2cnc3sccn23)c2cc(NC(=O)OC(C)(C)C)ccc2O1.
What is the InChIKey of tert-butyl N-[(2S)-2-(acetamidomethyl)-4-imidazo[2,1-b][1,3]thiazol-5-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The InChIKey is SEEYAPUZJIMTDE-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H25N5O6S2/c1-13(27)22-10-15-12-26(34(29,30)18-11-23-19-25(18)7-8-33-19)16-9-14(5-6-17(16)31-15)24-20(28)32-21(2,3)4/h5-9,11,15H,10,12H2,1-4H3,(H,22,27)(H,24,28)/t15-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-2-(acetamidomethyl)-4-imidazo[2,1-b][1,3]thiazol-5-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
tert-butyl N-[(2S)-2-(acetamidomethyl)-4-imidazo[2,1-b][1,3]thiazol-5-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 507.59 g/mol, XLogP of 2.84, 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-imidazo[2,1-b][1,3]thiazol-5-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 122627470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).