tert-butyl N-[4-[(2-carbamoyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]-1,3-thiazol-2-yl]carbamate

C18H22N4O4S — CID 164628978

IUPACtert-butyl N-[4-[(2-carbamoyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]-1,3-thiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc(CN2CC(C(N)=O)Oc3ccccc32)cs1
InChIInChI=1S/C18H22N4O4S/c1-18(2,3)26-17(24)21-16-20-11(10-27-16)8-22-9-14(15(19)23)25-13-7-5-4-6-12(13)22/h4-7,10,14H,8-9H2,1-3H3,(H2,19,23)(H,20,21,24)
InChIKeyTUSCJYFRHYQUMG-UHFFFAOYSA-N
MW390.47 g/mol
LogP2.74
Rot. Bonds4

About tert-butyl N-[4-[(2-carbamoyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]-1,3-thiazol-2-yl]carbamate

tert-butyl N-[4-[(2-carbamoyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]-1,3-thiazol-2-yl]carbamate (PubChem CID 164628978) has the molecular formula C18H22N4O4S and a molecular weight of 390.47 g/mol. Its IUPAC name is tert-butyl N-[4-[(2-carbamoyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(2-carbamoyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]-1,3-thiazol-2-yl]carbamate
PubChem CID164628978
Molecular FormulaC18H22N4O4S
Molecular Weight390.47 g/mol
Exact Mass390.14
IUPAC Nametert-butyl N-[4-[(2-carbamoyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]-1,3-thiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc(CN2CC(C(N)=O)Oc3ccccc32)cs1
InChIInChI=1S/C18H22N4O4S/c1-18(2,3)26-17(24)21-16-20-11(10-27-16)8-22-9-14(15(19)23)25-13-7-5-4-6-12(13)22/h4-7,10,14H,8-9H2,1-3H3,(H2,19,23)(H,20,21,24)
InChIKeyTUSCJYFRHYQUMG-UHFFFAOYSA-N
XLogP2.74
TPSA106.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(2-carbamoyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]-1,3-thiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[(2-carbamoyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]-1,3-thiazol-2-yl]carbamate (CID 164628978) is tert-butyl N-[4-[(2-carbamoyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(2-carbamoyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(2-carbamoyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]-1,3-thiazol-2-yl]carbamate is CC(C)(C)OC(=O)Nc1nc(CN2CC(C(N)=O)Oc3ccccc32)cs1.
What is the InChIKey of tert-butyl N-[4-[(2-carbamoyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]-1,3-thiazol-2-yl]carbamate?
The InChIKey is TUSCJYFRHYQUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4S/c1-18(2,3)26-17(24)21-16-20-11(10-27-16)8-22-9-14(15(19)23)25-13-7-5-4-6-12(13)22/h4-7,10,14H,8-9H2,1-3H3,(H2,19,23)(H,20,21,24).
What are the key properties of tert-butyl N-[4-[(2-carbamoyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]-1,3-thiazol-2-yl]carbamate?
tert-butyl N-[4-[(2-carbamoyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]-1,3-thiazol-2-yl]carbamate has a molecular weight of 390.47 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(2-carbamoyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 164628978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).