N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-4-carboxamide

C23H25N3O7S — CID 5307915

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-4-carboxamide
SMILESCn1c(=O)oc2cc(S(=O)(=O)N3CCC(C(=O)NCC4COc5ccccc5O4)CC3)ccc21
InChIInChI=1S/C23H25N3O7S/c1-25-18-7-6-17(12-21(18)33-23(25)28)34(29,30)26-10-8-15(9-11-26)22(27)24-13-16-14-31-19-4-2-3-5-20(19)32-16/h2-7,12,15-16H,8-11,13-14H2,1H3,(H,24,27)
InChIKeyBXEMYBVYPNNBNO-UHFFFAOYSA-N
MW487.53 g/mol
LogP1.49
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-4-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-4-carboxamide (PubChem CID 5307915) has the molecular formula C23H25N3O7S and a molecular weight of 487.53 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-4-carboxamide
PubChem CID5307915
Molecular FormulaC23H25N3O7S
Molecular Weight487.53 g/mol
Exact Mass487.14
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-4-carboxamide
SMILESCn1c(=O)oc2cc(S(=O)(=O)N3CCC(C(=O)NCC4COc5ccccc5O4)CC3)ccc21
InChIInChI=1S/C23H25N3O7S/c1-25-18-7-6-17(12-21(18)33-23(25)28)34(29,30)26-10-8-15(9-11-26)22(27)24-13-16-14-31-19-4-2-3-5-20(19)32-16/h2-7,12,15-16H,8-11,13-14H2,1H3,(H,24,27)
InChIKeyBXEMYBVYPNNBNO-UHFFFAOYSA-N
XLogP1.49
TPSA120.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-4-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-4-carboxamide (CID 5307915) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-4-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-4-carboxamide is Cn1c(=O)oc2cc(S(=O)(=O)N3CCC(C(=O)NCC4COc5ccccc5O4)CC3)ccc21.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-4-carboxamide?
The InChIKey is BXEMYBVYPNNBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O7S/c1-25-18-7-6-17(12-21(18)33-23(25)28)34(29,30)26-10-8-15(9-11-26)22(27)24-13-16-14-31-19-4-2-3-5-20(19)32-16/h2-7,12,15-16H,8-11,13-14H2,1H3,(H,24,27).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-4-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-4-carboxamide has a molecular weight of 487.53 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-4-carboxamide is sourced from PubChem (CID 5307915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).