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

C25H27ClN6O2 — CID 123512474

IUPAC[2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(1-methylpyrazol-4-yl)-3-pyridinyl]methanone
SMILESCc1cnc(-c2cnn(C)c2)c(C(=O)N2CCCC(C)C2CNc2nc3cc(Cl)ccc3o2)c1
InChIInChI=1S/C25H27ClN6O2/c1-15-9-19(23(27-11-15)17-12-29-31(3)14-17)24(33)32-8-4-5-16(2)21(32)13-28-25-30-20-10-18(26)6-7-22(20)34-25/h6-7,9-12,14,16,21H,4-5,8,13H2,1-3H3,(H,28,30)
InChIKeyFTOUTIDJGSIPRM-UHFFFAOYSA-N
MW478.98 g/mol
LogP4.94
Rot. Bonds5

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

[2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(1-methylpyrazol-4-yl)-3-pyridinyl]methanone (PubChem CID 123512474) has the molecular formula C25H27ClN6O2 and a molecular weight of 478.98 g/mol. Its IUPAC name is [2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(1-methylpyrazol-4-yl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(1-methylpyrazol-4-yl)-3-pyridinyl]methanone
PubChem CID123512474
Molecular FormulaC25H27ClN6O2
Molecular Weight478.98 g/mol
Exact Mass478.19
IUPAC Name[2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(1-methylpyrazol-4-yl)-3-pyridinyl]methanone
SMILESCc1cnc(-c2cnn(C)c2)c(C(=O)N2CCCC(C)C2CNc2nc3cc(Cl)ccc3o2)c1
InChIInChI=1S/C25H27ClN6O2/c1-15-9-19(23(27-11-15)17-12-29-31(3)14-17)24(33)32-8-4-5-16(2)21(32)13-28-25-30-20-10-18(26)6-7-22(20)34-25/h6-7,9-12,14,16,21H,4-5,8,13H2,1-3H3,(H,28,30)
InChIKeyFTOUTIDJGSIPRM-UHFFFAOYSA-N
XLogP4.94
TPSA89.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.98
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

[(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
[(2S,3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-[1-[[(2S,3R)-3-methyl-1-[5-methyl-2-(triazol-2-yl)pyridine-3-carbonyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-4-yl]methyl]pyrazol-4-yl]-3-pyridinyl]methanone
CID 134408477
[(3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 129026112
[(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
[(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
[(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
[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
[(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
[2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone
CID 118310014
[(2S,3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[3,6-difluoro-2-(triazol-2-yl)phenyl]methanone
CID 118319980
[(2S,3R)-2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(3-fluoro-5-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 118319994

Frequently Asked Questions

What is the IUPAC name of [2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(1-methylpyrazol-4-yl)-3-pyridinyl]methanone?
The IUPAC name of [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) is [2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(1-methylpyrazol-4-yl)-3-pyridinyl]methanone.
What is the SMILES notation for [2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(1-methylpyrazol-4-yl)-3-pyridinyl]methanone?
The canonical SMILES for [2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(1-methylpyrazol-4-yl)-3-pyridinyl]methanone is Cc1cnc(-c2cnn(C)c2)c(C(=O)N2CCCC(C)C2CNc2nc3cc(Cl)ccc3o2)c1.
What is the InChIKey of [2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(1-methylpyrazol-4-yl)-3-pyridinyl]methanone?
The InChIKey is FTOUTIDJGSIPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN6O2/c1-15-9-19(23(27-11-15)17-12-29-31(3)14-17)24(33)32-8-4-5-16(2)21(32)13-28-25-30-20-10-18(26)6-7-22(20)34-25/h6-7,9-12,14,16,21H,4-5,8,13H2,1-3H3,(H,28,30).
What are the key properties of [2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(1-methylpyrazol-4-yl)-3-pyridinyl]methanone?
[2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(1-methylpyrazol-4-yl)-3-pyridinyl]methanone has a molecular weight of 478.98 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(1-methylpyrazol-4-yl)-3-pyridinyl]methanone is sourced from PubChem (CID 123512474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).