tert-butyl N-[2-(acetamidomethyl)-4-[(2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C24H33N5O6S — CID 123814916

IUPACtert-butyl N-[2-(acetamidomethyl)-4-[(2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCC(=O)NCC1CN(S(=O)(=O)c2c(C)nn3c2CCCC3)c2cc(NC(=O)OC(C)(C)C)ccc2O1
InChIInChI=1S/C24H33N5O6S/c1-15-22(19-8-6-7-11-28(19)27-15)36(32,33)29-14-18(13-25-16(2)30)34-21-10-9-17(12-20(21)29)26-23(31)35-24(3,4)5/h9-10,12,18H,6-8,11,13-14H2,1-5H3,(H,25,30)(H,26,31)
InChIKeyFSBMOSAAGXPQLJ-UHFFFAOYSA-N
MW519.62 g/mol
LogP2.97
Rot. Bonds5

About tert-butyl N-[2-(acetamidomethyl)-4-[(2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

tert-butyl N-[2-(acetamidomethyl)-4-[(2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 123814916) has the molecular formula C24H33N5O6S and a molecular weight of 519.62 g/mol. Its IUPAC name is tert-butyl N-[2-(acetamidomethyl)-4-[(2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(acetamidomethyl)-4-[(2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
PubChem CID123814916
Molecular FormulaC24H33N5O6S
Molecular Weight519.62 g/mol
Exact Mass519.22
IUPAC Nametert-butyl N-[2-(acetamidomethyl)-4-[(2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCC(=O)NCC1CN(S(=O)(=O)c2c(C)nn3c2CCCC3)c2cc(NC(=O)OC(C)(C)C)ccc2O1
InChIInChI=1S/C24H33N5O6S/c1-15-22(19-8-6-7-11-28(19)27-15)36(32,33)29-14-18(13-25-16(2)30)34-21-10-9-17(12-20(21)29)26-23(31)35-24(3,4)5/h9-10,12,18H,6-8,11,13-14H2,1-5H3,(H,25,30)(H,26,31)
InChIKeyFSBMOSAAGXPQLJ-UHFFFAOYSA-N
XLogP2.97
TPSA131.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.62
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(acetamidomethyl)-4-[(2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The IUPAC name of tert-butyl N-[2-(acetamidomethyl)-4-[(2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 123814916) is tert-butyl N-[2-(acetamidomethyl)-4-[(2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(acetamidomethyl)-4-[(2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-(acetamidomethyl)-4-[(2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CC(=O)NCC1CN(S(=O)(=O)c2c(C)nn3c2CCCC3)c2cc(NC(=O)OC(C)(C)C)ccc2O1.
What is the InChIKey of tert-butyl N-[2-(acetamidomethyl)-4-[(2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The InChIKey is FSBMOSAAGXPQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O6S/c1-15-22(19-8-6-7-11-28(19)27-15)36(32,33)29-14-18(13-25-16(2)30)34-21-10-9-17(12-20(21)29)26-23(31)35-24(3,4)5/h9-10,12,18H,6-8,11,13-14H2,1-5H3,(H,25,30)(H,26,31).
What are the key properties of tert-butyl N-[2-(acetamidomethyl)-4-[(2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
tert-butyl N-[2-(acetamidomethyl)-4-[(2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 519.62 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(acetamidomethyl)-4-[(2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 123814916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).