[(2S)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(1-methylpyrazol-4-yl)phenyl]methanone

C26H28ClN5O2 — CID 129025924

IUPAC[(2S)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(1-methylpyrazol-4-yl)phenyl]methanone
SMILESCc1ccc(-c2cnn(C)c2)c(C(=O)N2CCCC(C)[C@H]2CNc2nc3cc(Cl)ccc3o2)c1
InChIInChI=1S/C26H28ClN5O2/c1-16-6-8-20(18-13-29-31(3)15-18)21(11-16)25(33)32-10-4-5-17(2)23(32)14-28-26-30-22-12-19(27)7-9-24(22)34-26/h6-9,11-13,15,17,23H,4-5,10,14H2,1-3H3,(H,28,30)/t17?,23-/m1/s1
InChIKeyXCCLELVOLKRXME-IRCUZVAFSA-N
MW478.00 g/mol
LogP5.54
Rot. Bonds5

About [(2S)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(1-methylpyrazol-4-yl)phenyl]methanone

[(2S)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(1-methylpyrazol-4-yl)phenyl]methanone (PubChem CID 129025924) has the molecular formula C26H28ClN5O2 and a molecular weight of 478.00 g/mol. Its IUPAC name is [(2S)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(1-methylpyrazol-4-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2S)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(1-methylpyrazol-4-yl)phenyl]methanone
PubChem CID129025924
Molecular FormulaC26H28ClN5O2
Molecular Weight478.00 g/mol
Exact Mass477.19
IUPAC Name[(2S)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(1-methylpyrazol-4-yl)phenyl]methanone
SMILESCc1ccc(-c2cnn(C)c2)c(C(=O)N2CCCC(C)[C@H]2CNc2nc3cc(Cl)ccc3o2)c1
InChIInChI=1S/C26H28ClN5O2/c1-16-6-8-20(18-13-29-31(3)15-18)21(11-16)25(33)32-10-4-5-17(2)23(32)14-28-26-30-22-12-19(27)7-9-24(22)34-26/h6-9,11-13,15,17,23H,4-5,10,14H2,1-3H3,(H,28,30)/t17?,23-/m1/s1
InChIKeyXCCLELVOLKRXME-IRCUZVAFSA-N
XLogP5.54
TPSA76.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.00
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(1-methylpyrazol-4-yl)phenyl]methanone with MolForge

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Related Compounds

[2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(1-methylpyrazol-4-yl)-3-pyridinyl]methanone
CID 123512474
[(3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-(2-methoxypyrimidin-5-yl)-5-methylphenyl]methanone
CID 129025804
[(3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 129026112
[2-[1-[2-[(2S,3S)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-3-yl]ethyl]pyrazol-4-yl]-5-methylphenyl]-[(2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone
CID 144903076
[(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(4-methyltriazol-2-yl)phenyl]methanone
CID 129025748
[2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 123412148
6-[[3-methyl-1-[5-methyl-2-(1-methylpyrazol-4-yl)benzoyl]piperidin-2-yl]methylamino]pyridine-2-carbonitrile
CID 123678770
[(2S,3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[4-fluoro-5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 118320120
[5-methyl-2-(1-methylpyrazol-4-yl)phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
CID 71715787
[(2R,3R)-2-[2-(5-chloro-1,3-benzoxazol-2-yl)ethyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(1-methylpyrazol-3-yl)phenyl]methanone
CID 159322552
[(2S,3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[3,4-difluoro-2-(triazol-2-yl)phenyl]methanone
CID 118320080
[(2S,3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(4-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 118320194

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(1-methylpyrazol-4-yl)phenyl]methanone?
The IUPAC name of [(2S)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(1-methylpyrazol-4-yl)phenyl]methanone (CID 129025924) is [(2S)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(1-methylpyrazol-4-yl)phenyl]methanone.
What is the SMILES notation for [(2S)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(1-methylpyrazol-4-yl)phenyl]methanone?
The canonical SMILES for [(2S)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(1-methylpyrazol-4-yl)phenyl]methanone is Cc1ccc(-c2cnn(C)c2)c(C(=O)N2CCCC(C)[C@H]2CNc2nc3cc(Cl)ccc3o2)c1.
What is the InChIKey of [(2S)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(1-methylpyrazol-4-yl)phenyl]methanone?
The InChIKey is XCCLELVOLKRXME-IRCUZVAFSA-N. The full InChI is InChI=1S/C26H28ClN5O2/c1-16-6-8-20(18-13-29-31(3)15-18)21(11-16)25(33)32-10-4-5-17(2)23(32)14-28-26-30-22-12-19(27)7-9-24(22)34-26/h6-9,11-13,15,17,23H,4-5,10,14H2,1-3H3,(H,28,30)/t17?,23-/m1/s1.
What are the key properties of [(2S)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(1-methylpyrazol-4-yl)phenyl]methanone?
[(2S)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(1-methylpyrazol-4-yl)phenyl]methanone has a molecular weight of 478.00 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(1-methylpyrazol-4-yl)phenyl]methanone is sourced from PubChem (CID 129025924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).