4-[2-aminoethyl-(5-chloro-1,3-benzoxazol-2-yl)amino]butan-2-one;tert-butyl N-[2-[(5-chloro-1,3-benzoxazol-2-yl)-(3-oxobutyl)amino]ethyl]carbamate;5-chloro-2-(5-methyl-1,4-diazepan-1-yl)-1,3-benzoxazole;methane

C45H60Cl3N9O7 — CID 159603476

IUPAC4-[2-aminoethyl-(5-chloro-1,3-benzoxazol-2-yl)amino]butan-2-one;tert-butyl N-[2-[(5-chloro-1,3-benzoxazol-2-yl)-(3-oxobutyl)amino]ethyl]carbamate;5-chloro-2-(5-methyl-1,4-diazepan-1-yl)-1,3-benzoxazole;methane
SMILESC.CC(=O)CCN(CCN)c1nc2cc(Cl)ccc2o1.CC(=O)CCN(CCNC(=O)OC(C)(C)C)c1nc2cc(Cl)ccc2o1.CC1CCN(c2nc3cc(Cl)ccc3o2)CCN1
InChIInChI=1S/C18H24ClN3O4.C13H16ClN3O2.C13H16ClN3O.CH4/c1-12(23)7-9-22(10-8-20-17(24)26-18(2,3)4)16-21-14-11-13(19)5-6-15(14)25-16;1-9(18)4-6-17(7-5-15)13-16-11-8-10(14)2-3-12(11)19-13;1-9-4-6-17(7-5-15-9)13-16-11-8-10(14)2-3-12(11)18-13;/h5-6,11H,7-10H2,1-4H3,(H,20,24);2-3,8H,4-7,15H2,1H3;2-3,8-9,15H,4-7H2,1H3;1H4
InChIKeyMLUAZYJZLGXAEZ-UHFFFAOYSA-N
MW945.39 g/mol
LogP9.32
Rot. Bonds14

About 4-[2-aminoethyl-(5-chloro-1,3-benzoxazol-2-yl)amino]butan-2-one;tert-butyl N-[2-[(5-chloro-1,3-benzoxazol-2-yl)-(3-oxobutyl)amino]ethyl]carbamate;5-chloro-2-(5-methyl-1,4-diazepan-1-yl)-1,3-benzoxazole;methane

4-[2-aminoethyl-(5-chloro-1,3-benzoxazol-2-yl)amino]butan-2-one;tert-butyl N-[2-[(5-chloro-1,3-benzoxazol-2-yl)-(3-oxobutyl)amino]ethyl]carbamate;5-chloro-2-(5-methyl-1,4-diazepan-1-yl)-1,3-benzoxazole;methane (PubChem CID 159603476) has the molecular formula C45H60Cl3N9O7 and a molecular weight of 945.39 g/mol. Its IUPAC name is 4-[2-aminoethyl-(5-chloro-1,3-benzoxazol-2-yl)amino]butan-2-one;tert-butyl N-[2-[(5-chloro-1,3-benzoxazol-2-yl)-(3-oxobutyl)amino]ethyl]carbamate;5-chloro-2-(5-methyl-1,4-diazepan-1-yl)-1,3-benzoxazole;methane.

Molecular Properties

Compound Name4-[2-aminoethyl-(5-chloro-1,3-benzoxazol-2-yl)amino]butan-2-one;tert-butyl N-[2-[(5-chloro-1,3-benzoxazol-2-yl)-(3-oxobutyl)amino]ethyl]carbamate;5-chloro-2-(5-methyl-1,4-diazepan-1-yl)-1,3-benzoxazole;methane
PubChem CID159603476
Molecular FormulaC45H60Cl3N9O7
Molecular Weight945.39 g/mol
Exact Mass943.37
IUPAC Name4-[2-aminoethyl-(5-chloro-1,3-benzoxazol-2-yl)amino]butan-2-one;tert-butyl N-[2-[(5-chloro-1,3-benzoxazol-2-yl)-(3-oxobutyl)amino]ethyl]carbamate;5-chloro-2-(5-methyl-1,4-diazepan-1-yl)-1,3-benzoxazole;methane
SMILESC.CC(=O)CCN(CCN)c1nc2cc(Cl)ccc2o1.CC(=O)CCN(CCNC(=O)OC(C)(C)C)c1nc2cc(Cl)ccc2o1.CC1CCN(c2nc3cc(Cl)ccc3o2)CCN1
InChIInChI=1S/C18H24ClN3O4.C13H16ClN3O2.C13H16ClN3O.CH4/c1-12(23)7-9-22(10-8-20-17(24)26-18(2,3)4)16-21-14-11-13(19)5-6-15(14)25-16;1-9(18)4-6-17(7-5-15)13-16-11-8-10(14)2-3-12(11)19-13;1-9-4-6-17(7-5-15-9)13-16-11-8-10(14)2-3-12(11)18-13;/h5-6,11H,7-10H2,1-4H3,(H,20,24);2-3,8H,4-7,15H2,1H3;2-3,8-9,15H,4-7H2,1H3;1H4
InChIKeyMLUAZYJZLGXAEZ-UHFFFAOYSA-N
XLogP9.32
TPSA198.33 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500945.39
LogP ≤ 59.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze 4-[2-aminoethyl-(5-chloro-1,3-benzoxazol-2-yl)amino]butan-2-one;tert-butyl N-[2-[(5-chloro-1,3-benzoxazol-2-yl)-(3-oxobutyl)amino]ethyl]carbamate;5-chloro-2-(5-methyl-1,4-diazepan-1-yl)-1,3-benzoxazole;methane with MolForge

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Launch Full Analysis

Related Compounds

2-[(5R)-4-benzyl-5-methyl-1,4-diazepan-1-yl]-5-chloro-1,3-benzoxazole;5-chloro-2-[(5R)-5-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole
CID 137460010
ethyl 1-(5-chloro-1,3-benzoxazol-2-yl)piperidine-4-carboxylate
CID 46735169
5-[[1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]methylcarbamoyl]furan-2-carboxylic acid
CID 163367580
1-(5-chloro-1,3-benzoxazol-2-yl)-N-[(1R,2R)-2-methylcyclopentyl]piperidine-4-carboxamide
CID 129373214
N-[[1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-methylsulfonylbenzamide
CID 163367708
[4-(5-chloro-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone;5-chloro-2-[(5R)-5-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole;methane;5-methyl-2-(triazol-2-yl)benzoic acid
CID 159332922
N-(2-acetamidoethyl)-1-(6-chloro-1,3-benzoxazol-2-yl)piperidine-4-carboxamide
CID 154570414
[1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]methanol
CID 172882629
1-(5-chloro-1,3-benzoxazol-2-yl)-N-cyclopropylpiperidine-4-carboxamide
CID 163349240
2-[(5R)-5-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole
CID 174972137
tert-butyl N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]methyl]carbamate
CID 71632456
N-[1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]-2-ethoxypyridine-4-carboxamide
CID 167081487

Frequently Asked Questions

What is the IUPAC name of 4-[2-aminoethyl-(5-chloro-1,3-benzoxazol-2-yl)amino]butan-2-one;tert-butyl N-[2-[(5-chloro-1,3-benzoxazol-2-yl)-(3-oxobutyl)amino]ethyl]carbamate;5-chloro-2-(5-methyl-1,4-diazepan-1-yl)-1,3-benzoxazole;methane?
The IUPAC name of 4-[2-aminoethyl-(5-chloro-1,3-benzoxazol-2-yl)amino]butan-2-one;tert-butyl N-[2-[(5-chloro-1,3-benzoxazol-2-yl)-(3-oxobutyl)amino]ethyl]carbamate;5-chloro-2-(5-methyl-1,4-diazepan-1-yl)-1,3-benzoxazole;methane (CID 159603476) is 4-[2-aminoethyl-(5-chloro-1,3-benzoxazol-2-yl)amino]butan-2-one;tert-butyl N-[2-[(5-chloro-1,3-benzoxazol-2-yl)-(3-oxobutyl)amino]ethyl]carbamate;5-chloro-2-(5-methyl-1,4-diazepan-1-yl)-1,3-benzoxazole;methane.
What is the SMILES notation for 4-[2-aminoethyl-(5-chloro-1,3-benzoxazol-2-yl)amino]butan-2-one;tert-butyl N-[2-[(5-chloro-1,3-benzoxazol-2-yl)-(3-oxobutyl)amino]ethyl]carbamate;5-chloro-2-(5-methyl-1,4-diazepan-1-yl)-1,3-benzoxazole;methane?
The canonical SMILES for 4-[2-aminoethyl-(5-chloro-1,3-benzoxazol-2-yl)amino]butan-2-one;tert-butyl N-[2-[(5-chloro-1,3-benzoxazol-2-yl)-(3-oxobutyl)amino]ethyl]carbamate;5-chloro-2-(5-methyl-1,4-diazepan-1-yl)-1,3-benzoxazole;methane is C.CC(=O)CCN(CCN)c1nc2cc(Cl)ccc2o1.CC(=O)CCN(CCNC(=O)OC(C)(C)C)c1nc2cc(Cl)ccc2o1.CC1CCN(c2nc3cc(Cl)ccc3o2)CCN1.
What is the InChIKey of 4-[2-aminoethyl-(5-chloro-1,3-benzoxazol-2-yl)amino]butan-2-one;tert-butyl N-[2-[(5-chloro-1,3-benzoxazol-2-yl)-(3-oxobutyl)amino]ethyl]carbamate;5-chloro-2-(5-methyl-1,4-diazepan-1-yl)-1,3-benzoxazole;methane?
The InChIKey is MLUAZYJZLGXAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O4.C13H16ClN3O2.C13H16ClN3O.CH4/c1-12(23)7-9-22(10-8-20-17(24)26-18(2,3)4)16-21-14-11-13(19)5-6-15(14)25-16;1-9(18)4-6-17(7-5-15)13-16-11-8-10(14)2-3-12(11)19-13;1-9-4-6-17(7-5-15-9)13-16-11-8-10(14)2-3-12(11)18-13;/h5-6,11H,7-10H2,1-4H3,(H,20,24);2-3,8H,4-7,15H2,1H3;2-3,8-9,15H,4-7H2,1H3;1H4.
What are the key properties of 4-[2-aminoethyl-(5-chloro-1,3-benzoxazol-2-yl)amino]butan-2-one;tert-butyl N-[2-[(5-chloro-1,3-benzoxazol-2-yl)-(3-oxobutyl)amino]ethyl]carbamate;5-chloro-2-(5-methyl-1,4-diazepan-1-yl)-1,3-benzoxazole;methane?
4-[2-aminoethyl-(5-chloro-1,3-benzoxazol-2-yl)amino]butan-2-one;tert-butyl N-[2-[(5-chloro-1,3-benzoxazol-2-yl)-(3-oxobutyl)amino]ethyl]carbamate;5-chloro-2-(5-methyl-1,4-diazepan-1-yl)-1,3-benzoxazole;methane has a molecular weight of 945.39 g/mol, XLogP of 9.32, 14 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-aminoethyl-(5-chloro-1,3-benzoxazol-2-yl)amino]butan-2-one;tert-butyl N-[2-[(5-chloro-1,3-benzoxazol-2-yl)-(3-oxobutyl)amino]ethyl]carbamate;5-chloro-2-(5-methyl-1,4-diazepan-1-yl)-1,3-benzoxazole;methane is sourced from PubChem (CID 159603476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).