N-cycloheptyl-6-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide

C20H26N4O5S — CID 53106551

IUPACN-cycloheptyl-6-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide
SMILESCc1nc(CN2C(=O)COc3cc(S(=O)(=O)NC4CCCCCC4)c(C)cc32)no1
InChIInChI=1S/C20H26N4O5S/c1-13-9-16-17(28-12-20(25)24(16)11-19-21-14(2)29-22-19)10-18(13)30(26,27)23-15-7-5-3-4-6-8-15/h9-10,15,23H,3-8,11-12H2,1-2H3
InChIKeyAVPBPWCAVOZWHO-UHFFFAOYSA-N
MW434.52 g/mol
LogP2.61
Rot. Bonds5

About N-cycloheptyl-6-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide

N-cycloheptyl-6-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide (PubChem CID 53106551) has the molecular formula C20H26N4O5S and a molecular weight of 434.52 g/mol. Its IUPAC name is N-cycloheptyl-6-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide.

Molecular Properties

Compound NameN-cycloheptyl-6-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide
PubChem CID53106551
Molecular FormulaC20H26N4O5S
Molecular Weight434.52 g/mol
Exact Mass434.16
IUPAC NameN-cycloheptyl-6-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide
SMILESCc1nc(CN2C(=O)COc3cc(S(=O)(=O)NC4CCCCCC4)c(C)cc32)no1
InChIInChI=1S/C20H26N4O5S/c1-13-9-16-17(28-12-20(25)24(16)11-19-21-14(2)29-22-19)10-18(13)30(26,27)23-15-7-5-3-4-6-8-15/h9-10,15,23H,3-8,11-12H2,1-2H3
InChIKeyAVPBPWCAVOZWHO-UHFFFAOYSA-N
XLogP2.61
TPSA114.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-6-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide?
The IUPAC name of N-cycloheptyl-6-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide (CID 53106551) is N-cycloheptyl-6-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide.
What is the SMILES notation for N-cycloheptyl-6-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide?
The canonical SMILES for N-cycloheptyl-6-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide is Cc1nc(CN2C(=O)COc3cc(S(=O)(=O)NC4CCCCCC4)c(C)cc32)no1.
What is the InChIKey of N-cycloheptyl-6-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide?
The InChIKey is AVPBPWCAVOZWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O5S/c1-13-9-16-17(28-12-20(25)24(16)11-19-21-14(2)29-22-19)10-18(13)30(26,27)23-15-7-5-3-4-6-8-15/h9-10,15,23H,3-8,11-12H2,1-2H3.
What are the key properties of N-cycloheptyl-6-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide?
N-cycloheptyl-6-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide has a molecular weight of 434.52 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-6-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide is sourced from PubChem (CID 53106551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).