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

C37H48IN7O7S2 — CID 69255756

IUPACN-[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
SMILESCCOc1cc(CN2CCC(Nc3nc4cc(S(=O)(=O)CC)ccc4o3)CC2)cc(N)c1I.CCS(=O)(=O)c1ccc2oc(NC3CCNCC3)nc2c1
InChIInChI=1S/C23H29IN4O4S.C14H19N3O3S/c1-3-31-21-12-15(11-18(25)22(21)24)14-28-9-7-16(8-10-28)26-23-27-19-13-17(33(29,30)4-2)5-6-20(19)32-23;1-2-21(18,19)11-3-4-13-12(9-11)17-14(20-13)16-10-5-7-15-8-6-10/h5-6,11-13,16H,3-4,7-10,14,25H2,1-2H3,(H,26,27);3-4,9-10,15H,2,5-8H2,1H3,(H,16,17)
InChIKeyQBCYOMUFCRAWAJ-UHFFFAOYSA-N
MW893.87 g/mol
LogP6.07
Rot. Bonds12

About 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

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 (PubChem CID 69255756) has the molecular formula C37H48IN7O7S2 and a molecular weight of 893.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID69255756
Molecular FormulaC37H48IN7O7S2
Molecular Weight893.87 g/mol
Exact Mass893.21
IUPAC NameN-[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
SMILESCCOc1cc(CN2CCC(Nc3nc4cc(S(=O)(=O)CC)ccc4o3)CC2)cc(N)c1I.CCS(=O)(=O)c1ccc2oc(NC3CCNCC3)nc2c1
InChIInChI=1S/C23H29IN4O4S.C14H19N3O3S/c1-3-31-21-12-15(11-18(25)22(21)24)14-28-9-7-16(8-10-28)26-23-27-19-13-17(33(29,30)4-2)5-6-20(19)32-23;1-2-21(18,19)11-3-4-13-12(9-11)17-14(20-13)16-10-5-7-15-8-6-10/h5-6,11-13,16H,3-4,7-10,14,25H2,1-2H3,(H,26,27);3-4,9-10,15H,2,5-8H2,1H3,(H,16,17)
InChIKeyQBCYOMUFCRAWAJ-UHFFFAOYSA-N
XLogP6.07
TPSA194.92 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500893.87
LogP ≤ 56.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
2-[[1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-4-yl]amino]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide
CID 68703011
2-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1,3-benzoxazole-2,5-diamine
CID 69250718
5-ethylsulfonyl-N-[1-[(5-methoxy-1H-indol-2-yl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine
CID 68695754
N-[1-[(3-ethoxy-4-methylphenyl)methyl]piperidin-4-yl]-5-nitro-1,3-benzoxazol-2-amine
CID 68696420
N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-5-nitro-1,3-benzoxazol-2-amine
CID 68698730
ethyl 4-[[4-(1,3-benzoxazol-2-ylamino)piperidin-1-yl]methyl]-2,6-diethoxybenzoate
CID 46882832
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-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine
CID 24740862
methyl 2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-7-carboxylate
CID 68700460
N-[1-[[3-ethoxy-4-iodo-5-(methoxymethoxy)phenyl]methyl]piperidin-4-yl]-5-ethylpyrimidin-2-amine;5-ethyl-N-piperidin-4-ylpyrimidin-2-amine
CID 68966100

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1cc(CN2CCC(Nc3nc4cc(S(=O)(=O)CC)ccc4o3)CC2)cc(N)c1I.CCS(=O)(=O)c1ccc2oc(NC3CCNCC3)nc2c1.
What is the InChIKey of 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?
The InChIKey is QBCYOMUFCRAWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29IN4O4S.C14H19N3O3S/c1-3-31-21-12-15(11-18(25)22(21)24)14-28-9-7-16(8-10-28)26-23-27-19-13-17(33(29,30)4-2)5-6-20(19)32-23;1-2-21(18,19)11-3-4-13-12(9-11)17-14(20-13)16-10-5-7-15-8-6-10/h5-6,11-13,16H,3-4,7-10,14,25H2,1-2H3,(H,26,27);3-4,9-10,15H,2,5-8H2,1H3,(H,16,17).
What are the key properties of 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?
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 has a molecular weight of 893.87 g/mol, XLogP of 6.07, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 69255756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).