benzyl N-[1-[6-(butylcarbamoylamino)-5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl]ethyl]carbamate

C22H26N4O5S — CID 67724034

IUPACbenzyl N-[1-[6-(butylcarbamoylamino)-5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl]ethyl]carbamate
SMILESCCCCNC(=O)Nc1sc2nc(C(C)NC(=O)OCc3ccccc3)oc(=O)c2c1C
InChIInChI=1S/C22H26N4O5S/c1-4-5-11-23-21(28)26-18-13(2)16-19(32-18)25-17(31-20(16)27)14(3)24-22(29)30-12-15-9-7-6-8-10-15/h6-10,14H,4-5,11-12H2,1-3H3,(H,24,29)(H2,23,26,28)
InChIKeyVTODPOLDRQWIRD-UHFFFAOYSA-N
MW458.54 g/mol
LogP4.47
Rot. Bonds8

About benzyl N-[1-[6-(butylcarbamoylamino)-5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl]ethyl]carbamate

benzyl N-[1-[6-(butylcarbamoylamino)-5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl]ethyl]carbamate (PubChem CID 67724034) has the molecular formula C22H26N4O5S and a molecular weight of 458.54 g/mol. Its IUPAC name is benzyl N-[1-[6-(butylcarbamoylamino)-5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[6-(butylcarbamoylamino)-5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl]ethyl]carbamate
PubChem CID67724034
Molecular FormulaC22H26N4O5S
Molecular Weight458.54 g/mol
Exact Mass458.16
IUPAC Namebenzyl N-[1-[6-(butylcarbamoylamino)-5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl]ethyl]carbamate
SMILESCCCCNC(=O)Nc1sc2nc(C(C)NC(=O)OCc3ccccc3)oc(=O)c2c1C
InChIInChI=1S/C22H26N4O5S/c1-4-5-11-23-21(28)26-18-13(2)16-19(32-18)25-17(31-20(16)27)14(3)24-22(29)30-12-15-9-7-6-8-10-15/h6-10,14H,4-5,11-12H2,1-3H3,(H,24,29)(H2,23,26,28)
InChIKeyVTODPOLDRQWIRD-UHFFFAOYSA-N
XLogP4.47
TPSA122.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl N-[1-[6-(butylcarbamoylamino)-5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl]ethyl]carbamate with MolForge

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Related Compounds

benzyl N-[(1S)-1-(5,6-dimethyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)ethyl]carbamate
CID 139788293
benzyl N-[(1S)-1-(5-methyl-4-oxo-6-phenylthieno[2,3-d][1,3]oxazin-2-yl)ethyl]carbamate
CID 67724152
benzyl 5-methyl-4-oxo-2-pentadecylthieno[2,3-d][1,3]oxazine-6-carboxylate
CID 21030742
benzyl N-[1-oxo-1-(undecylamino)propan-2-yl]carbamate
CID 135363968
benzyl N-[(2R)-1-oxo-1-[[4-oxo-2-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]-3,1-benzoxazin-7-yl]amino]propan-2-yl]carbamate
CID 71121029
3-[2-(phenylmethoxycarbonylamino)propanoylamino]propyl acetate
CID 67664109
octyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 91699627
pentadecyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 91699643
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
benzyl N-[4-methyl-1-oxo-1-(pentylamino)pentan-2-yl]carbamate
CID 145029981
benzyl N-[(1S)-2-methyl-1-(4-oxothieno[3,2-d][1,3]oxazin-2-yl)propyl]carbamate
CID 504615
5-methyl-2-(octylamino)-4-oxo-N-(4-phenylbutyl)thieno[2,3-d][1,3]oxazine-6-carboxamide
CID 21030726

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[6-(butylcarbamoylamino)-5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl]ethyl]carbamate?
The IUPAC name of benzyl N-[1-[6-(butylcarbamoylamino)-5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl]ethyl]carbamate (CID 67724034) is benzyl N-[1-[6-(butylcarbamoylamino)-5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl]ethyl]carbamate.
What is the SMILES notation for benzyl N-[1-[6-(butylcarbamoylamino)-5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl]ethyl]carbamate?
The canonical SMILES for benzyl N-[1-[6-(butylcarbamoylamino)-5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl]ethyl]carbamate is CCCCNC(=O)Nc1sc2nc(C(C)NC(=O)OCc3ccccc3)oc(=O)c2c1C.
What is the InChIKey of benzyl N-[1-[6-(butylcarbamoylamino)-5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl]ethyl]carbamate?
The InChIKey is VTODPOLDRQWIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O5S/c1-4-5-11-23-21(28)26-18-13(2)16-19(32-18)25-17(31-20(16)27)14(3)24-22(29)30-12-15-9-7-6-8-10-15/h6-10,14H,4-5,11-12H2,1-3H3,(H,24,29)(H2,23,26,28).
What are the key properties of benzyl N-[1-[6-(butylcarbamoylamino)-5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl]ethyl]carbamate?
benzyl N-[1-[6-(butylcarbamoylamino)-5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl]ethyl]carbamate has a molecular weight of 458.54 g/mol, XLogP of 4.47, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[6-(butylcarbamoylamino)-5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl]ethyl]carbamate is sourced from PubChem (CID 67724034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).