[2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-[2-[4-[[2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-1-(3-methyl-2-pyrimidin-2-ylbenzoyl)piperidin-3-yl]methyl]pyrimidin-2-yl]-3-methylphenyl]methanone

C52H51ClN10O4 — CID 123525468

IUPAC[2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-[2-[4-[[2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-1-(3-methyl-2-pyrimidin-2-ylbenzoyl)piperidin-3-yl]methyl]pyrimidin-2-yl]-3-methylphenyl]methanone
SMILESCc1cccc(C(=O)N2CCCC(C)C2CNc2nc3ccccc3o2)c1-c1nccc(CC2CCCN(C(=O)c3cccc(C)c3-c3ncccn3)C2CNc2nc3cc(Cl)ccc3o2)n1
InChIInChI=1S/C52H51ClN10O4/c1-31-13-8-25-62(41(31)29-57-51-60-39-17-4-5-18-43(39)66-51)49(64)38-16-7-12-33(3)46(38)48-56-24-21-36(59-48)27-34-14-9-26-63(42(34)30-58-52-61-40-28-35(53)19-20-44(40)67-52)50(65)37-15-6-11-32(2)45(37)47-54-22-10-23-55-47/h4-7,10-12,15-24,28,31,34,41-42H,8-9,13-14,25-27,29-30H2,1-3H3,(H,57,60)(H,58,61)
InChIKeyNTSBWWCADMZVNJ-UHFFFAOYSA-N
MW915.50 g/mol
LogP10.08
Rot. Bonds12

About [2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-[2-[4-[[2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-1-(3-methyl-2-pyrimidin-2-ylbenzoyl)piperidin-3-yl]methyl]pyrimidin-2-yl]-3-methylphenyl]methanone

[2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-[2-[4-[[2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-1-(3-methyl-2-pyrimidin-2-ylbenzoyl)piperidin-3-yl]methyl]pyrimidin-2-yl]-3-methylphenyl]methanone (PubChem CID 123525468) has the molecular formula C52H51ClN10O4 and a molecular weight of 915.50 g/mol. Its IUPAC name is [2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-[2-[4-[[2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-1-(3-methyl-2-pyrimidin-2-ylbenzoyl)piperidin-3-yl]methyl]pyrimidin-2-yl]-3-methylphenyl]methanone.

Molecular Properties

Compound Name[2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-[2-[4-[[2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-1-(3-methyl-2-pyrimidin-2-ylbenzoyl)piperidin-3-yl]methyl]pyrimidin-2-yl]-3-methylphenyl]methanone
PubChem CID123525468
Molecular FormulaC52H51ClN10O4
Molecular Weight915.50 g/mol
Exact Mass914.38
IUPAC Name[2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-[2-[4-[[2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-1-(3-methyl-2-pyrimidin-2-ylbenzoyl)piperidin-3-yl]methyl]pyrimidin-2-yl]-3-methylphenyl]methanone
SMILESCc1cccc(C(=O)N2CCCC(C)C2CNc2nc3ccccc3o2)c1-c1nccc(CC2CCCN(C(=O)c3cccc(C)c3-c3ncccn3)C2CNc2nc3cc(Cl)ccc3o2)n1
InChIInChI=1S/C52H51ClN10O4/c1-31-13-8-25-62(41(31)29-57-51-60-39-17-4-5-18-43(39)66-51)49(64)38-16-7-12-33(3)46(38)48-56-24-21-36(59-48)27-34-14-9-26-63(42(34)30-58-52-61-40-28-35(53)19-20-44(40)67-52)50(65)37-15-6-11-32(2)45(37)47-54-22-10-23-55-47/h4-7,10-12,15-24,28,31,34,41-42H,8-9,13-14,25-27,29-30H2,1-3H3,(H,57,60)(H,58,61)
InChIKeyNTSBWWCADMZVNJ-UHFFFAOYSA-N
XLogP10.08
TPSA168.30 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500915.50
LogP ≤ 510.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze [2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-[2-[4-[[2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-1-(3-methyl-2-pyrimidin-2-ylbenzoyl)piperidin-3-yl]methyl]pyrimidin-2-yl]-3-methylphenyl]methanone with MolForge

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Related Compounds

9-(5-chloro-1,3-benzoxazol-2-yl)-1-(1H-indol-4-ylmethyl)-1,9-diazaspiro[5.5]undecan-2-one
CID 67251581
9-(5-chloro-1,3-benzoxazol-2-yl)-2-(1H-indol-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one
CID 67251608
[(2S,3R)-3-(1,3-benzoxazol-2-ylamino)-2-methylpiperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
CID 90405452
((2S*,3R*)-3-(benzo[d]oxazol-2-ylamino)-2-methylpiperidin-1-yl)(4-fluoro-2-(pyrimidin-2-yl)phenyl)methanone
CID 117630246
((2S*,3R*)-3-(benzo[d]oxazol-2-ylamino)-2-methylpiperidin-1-yl)(3-fluoro-2-(pyrimidin-2-yl)phenyl)methanone
CID 117635881
US9611277, Example 183
CID 117637477
2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-[(1-methylimidazol-2-yl)methyl]-1,4-dihydropyrimidine-5-carboxamide
CID 156899046
((2S,3R)-2-(((5-Fluorobenzo[d]oxazol-2-yl)amino)methyl)-3-methylpiperidin-1-yl)(5-methyl-2-(pyrimidin-2-yl)phenyl)methanone
CID 117728249
US9580432, Example 54
CID 121293515
US9580432, Example 47
CID 121296141
((2S,3R)-2-(((5-Chlorobenzo[d]oxazol-2-yl)amino)methyl)-3-methylpiperidin-1-yl)(5-methyl-2-(3-methyl-1H-1,2,4-triazol-1-yl)phenyl)methanone
CID 89748175
((2S,3R)-2-(((5-Chlorobenzo[d]oxazol-2-yl)amino)methyl)-3-methylpiperidin-1-yl)(5-methyl-2-(1-methyl-1H-pyrazol-4-yl)phenyl)methanone
CID 89748189

Frequently Asked Questions

What is the IUPAC name of [2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-[2-[4-[[2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-1-(3-methyl-2-pyrimidin-2-ylbenzoyl)piperidin-3-yl]methyl]pyrimidin-2-yl]-3-methylphenyl]methanone?
The IUPAC name of [2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-[2-[4-[[2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-1-(3-methyl-2-pyrimidin-2-ylbenzoyl)piperidin-3-yl]methyl]pyrimidin-2-yl]-3-methylphenyl]methanone (CID 123525468) is [2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-[2-[4-[[2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-1-(3-methyl-2-pyrimidin-2-ylbenzoyl)piperidin-3-yl]methyl]pyrimidin-2-yl]-3-methylphenyl]methanone.
What is the SMILES notation for [2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-[2-[4-[[2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-1-(3-methyl-2-pyrimidin-2-ylbenzoyl)piperidin-3-yl]methyl]pyrimidin-2-yl]-3-methylphenyl]methanone?
The canonical SMILES for [2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-[2-[4-[[2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-1-(3-methyl-2-pyrimidin-2-ylbenzoyl)piperidin-3-yl]methyl]pyrimidin-2-yl]-3-methylphenyl]methanone is Cc1cccc(C(=O)N2CCCC(C)C2CNc2nc3ccccc3o2)c1-c1nccc(CC2CCCN(C(=O)c3cccc(C)c3-c3ncccn3)C2CNc2nc3cc(Cl)ccc3o2)n1.
What is the InChIKey of [2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-[2-[4-[[2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-1-(3-methyl-2-pyrimidin-2-ylbenzoyl)piperidin-3-yl]methyl]pyrimidin-2-yl]-3-methylphenyl]methanone?
The InChIKey is NTSBWWCADMZVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H51ClN10O4/c1-31-13-8-25-62(41(31)29-57-51-60-39-17-4-5-18-43(39)66-51)49(64)38-16-7-12-33(3)46(38)48-56-24-21-36(59-48)27-34-14-9-26-63(42(34)30-58-52-61-40-28-35(53)19-20-44(40)67-52)50(65)37-15-6-11-32(2)45(37)47-54-22-10-23-55-47/h4-7,10-12,15-24,28,31,34,41-42H,8-9,13-14,25-27,29-30H2,1-3H3,(H,57,60)(H,58,61).
What are the key properties of [2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-[2-[4-[[2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-1-(3-methyl-2-pyrimidin-2-ylbenzoyl)piperidin-3-yl]methyl]pyrimidin-2-yl]-3-methylphenyl]methanone?
[2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-[2-[4-[[2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-1-(3-methyl-2-pyrimidin-2-ylbenzoyl)piperidin-3-yl]methyl]pyrimidin-2-yl]-3-methylphenyl]methanone has a molecular weight of 915.50 g/mol, XLogP of 10.08, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-[2-[4-[[2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-1-(3-methyl-2-pyrimidin-2-ylbenzoyl)piperidin-3-yl]methyl]pyrimidin-2-yl]-3-methylphenyl]methanone is sourced from PubChem (CID 123525468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).