[(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

C27H29ClN4O2 — CID 159322552

IUPAC[(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
SMILESCc1ccc(-c2ccn(C)n2)c(C(=O)N2CCC[C@@H](C)[C@H]2CCc2nc3cc(Cl)ccc3o2)c1
InChIInChI=1S/C27H29ClN4O2/c1-17-6-8-20(22-12-14-31(3)30-22)21(15-17)27(33)32-13-4-5-18(2)24(32)9-11-26-29-23-16-19(28)7-10-25(23)34-26/h6-8,10,12,14-16,18,24H,4-5,9,11,13H2,1-3H3/t18-,24-/m1/s1
InChIKeyLDYJOIDDYDPKAT-HOYKHHGWSA-N
MW477.01 g/mol
LogP6.06
Rot. Bonds5

About [(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

[(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 (PubChem CID 159322552) has the molecular formula C27H29ClN4O2 and a molecular weight of 477.01 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID159322552
Molecular FormulaC27H29ClN4O2
Molecular Weight477.01 g/mol
Exact Mass476.20
IUPAC Name[(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
SMILESCc1ccc(-c2ccn(C)n2)c(C(=O)N2CCC[C@@H](C)[C@H]2CCc2nc3cc(Cl)ccc3o2)c1
InChIInChI=1S/C27H29ClN4O2/c1-17-6-8-20(22-12-14-31(3)30-22)21(15-17)27(33)32-13-4-5-18(2)24(32)9-11-26-29-23-16-19(28)7-10-25(23)34-26/h6-8,10,12,14-16,18,24H,4-5,9,11,13H2,1-3H3/t18-,24-/m1/s1
InChIKeyLDYJOIDDYDPKAT-HOYKHHGWSA-N
XLogP6.06
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.01
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(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 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
[(2R,3R)-3-methyl-2-[2-(5-methyl-1,3-benzoxazol-2-yl)ethyl]piperidin-1-yl]-[5-methyl-2-(1,2,4-triazol-1-yl)phenyl]methanone
CID 158295451
[(2R,3R)-2-[2-(5-fluoro-1,3-benzoxazol-2-yl)ethyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 147207928
[(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
[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
[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
[2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 123412148
[(2R,3R)-2-[2-(5-chloro-2-pyridinyl)ethyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(4-methyltriazol-2-yl)phenyl]methanone
CID 153262568
[(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
[(3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-[5-methyl-2-(6-methyl-2-pyridinyl)phenyl]methanone
CID 129026189
[5-methyl-2-(1-methylpyrrol-3-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidin-1-yl]methanone
CID 149117607

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1ccc(-c2ccn(C)n2)c(C(=O)N2CCC[C@@H](C)[C@H]2CCc2nc3cc(Cl)ccc3o2)c1.
What is the InChIKey of [(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?
The InChIKey is LDYJOIDDYDPKAT-HOYKHHGWSA-N. The full InChI is InChI=1S/C27H29ClN4O2/c1-17-6-8-20(22-12-14-31(3)30-22)21(15-17)27(33)32-13-4-5-18(2)24(32)9-11-26-29-23-16-19(28)7-10-25(23)34-26/h6-8,10,12,14-16,18,24H,4-5,9,11,13H2,1-3H3/t18-,24-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 477.01 g/mol, XLogP of 6.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 159322552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).