2-[[1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-4-yl]amino]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide

C23H30N4O5S — CID 68703011

IUPAC2-[[1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-4-yl]amino]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide
SMILESCCOc1cc(CN2CCC(Nc3nc4cc(S(=O)(=O)N(C)C)ccc4o3)CC2)ccc1O
InChIInChI=1S/C23H30N4O5S/c1-4-31-22-13-16(5-7-20(22)28)15-27-11-9-17(10-12-27)24-23-25-19-14-18(6-8-21(19)32-23)33(29,30)26(2)3/h5-8,13-14,17,28H,4,9-12,15H2,1-3H3,(H,24,25)
InChIKeyCDTVJSAEFCCETN-UHFFFAOYSA-N
MW474.58 g/mol
LogP3.26
Rot. Bonds8

About 2-[[1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-4-yl]amino]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide

2-[[1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-4-yl]amino]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide (PubChem CID 68703011) has the molecular formula C23H30N4O5S and a molecular weight of 474.58 g/mol. Its IUPAC name is 2-[[1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-4-yl]amino]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide.

Molecular Properties

Compound Name2-[[1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-4-yl]amino]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide
PubChem CID68703011
Molecular FormulaC23H30N4O5S
Molecular Weight474.58 g/mol
Exact Mass474.19
IUPAC Name2-[[1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-4-yl]amino]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide
SMILESCCOc1cc(CN2CCC(Nc3nc4cc(S(=O)(=O)N(C)C)ccc4o3)CC2)ccc1O
InChIInChI=1S/C23H30N4O5S/c1-4-31-22-13-16(5-7-20(22)28)15-27-11-9-17(10-12-27)24-23-25-19-14-18(6-8-21(19)32-23)33(29,30)26(2)3/h5-8,13-14,17,28H,4,9-12,15H2,1-3H3,(H,24,25)
InChIKeyCDTVJSAEFCCETN-UHFFFAOYSA-N
XLogP3.26
TPSA108.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-4-yl]amino]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide with MolForge

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Related Compounds

N-[1-[(3-ethoxy-4-methylphenyl)methyl]piperidin-4-yl]-5-nitro-1,3-benzoxazol-2-amine
CID 68696420
N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-5-nitro-1,3-benzoxazol-2-amine
CID 46882579
5-chloro-2-[[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-6-sulfonamide
CID 11848727
N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-5-ethylsulfonyl-1,3-benzoxazol-2-amine;5-ethylsulfonyl-N-piperidin-4-yl-1,3-benzoxazol-2-amine
CID 69254963
N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-5-nitro-1,3-benzoxazol-2-amine
CID 68698730
N-[1-[(3-amino-5-ethoxy-4-iodophenyl)methyl]piperidin-4-yl]-5-ethylsulfonyl-1,3-benzoxazol-2-amine;5-ethylsulfonyl-N-piperidin-4-yl-1,3-benzoxazol-2-amine
CID 69255756
N-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine
CID 24740862
2-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1,3-benzoxazole-2,5-diamine
CID 69250718
6-chloro-N-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine
CID 46882226
ethyl 4-[[4-(1,3-benzoxazol-2-ylamino)piperidin-1-yl]methyl]-2,6-diethoxybenzoate
CID 46882832
N-cyclohexyl-5-(3,4-diethoxyphenyl)-1,3-benzoxazol-2-amine
CID 68656484
2-ethoxy-4-[[4-(methoxymethyl)piperidin-1-yl]methyl]phenol
CID 82981139

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-4-yl]amino]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide?
The IUPAC name of 2-[[1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-4-yl]amino]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide (CID 68703011) is 2-[[1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-4-yl]amino]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide.
What is the SMILES notation for 2-[[1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-4-yl]amino]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide?
The canonical SMILES for 2-[[1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-4-yl]amino]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide is CCOc1cc(CN2CCC(Nc3nc4cc(S(=O)(=O)N(C)C)ccc4o3)CC2)ccc1O.
What is the InChIKey of 2-[[1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-4-yl]amino]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide?
The InChIKey is CDTVJSAEFCCETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O5S/c1-4-31-22-13-16(5-7-20(22)28)15-27-11-9-17(10-12-27)24-23-25-19-14-18(6-8-21(19)32-23)33(29,30)26(2)3/h5-8,13-14,17,28H,4,9-12,15H2,1-3H3,(H,24,25).
What are the key properties of 2-[[1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-4-yl]amino]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide?
2-[[1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-4-yl]amino]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide has a molecular weight of 474.58 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-4-yl]amino]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide is sourced from PubChem (CID 68703011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).