(2S)-3-(1,3-benzoxazol-2-yl)-N-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethyl]-5-fluoropiperidine-2-carboxamide

C22H31FN4O2 — CID 70195872

IUPAC(2S)-3-(1,3-benzoxazol-2-yl)-N-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethyl]-5-fluoropiperidine-2-carboxamide
SMILESC[C@@H]1CCC[C@H](C)N1CCNC(=O)[C@H]1NCC(F)CC1c1nc2ccccc2o1
InChIInChI=1S/C22H31FN4O2/c1-14-6-5-7-15(2)27(14)11-10-24-21(28)20-17(12-16(23)13-25-20)22-26-18-8-3-4-9-19(18)29-22/h3-4,8-9,14-17,20,25H,5-7,10-13H2,1-2H3,(H,24,28)/t14-,15+,16?,17?,20-/m0/s1
InChIKeyAWGQIGFXRKOCAZ-LDSNOMTBSA-N
MW402.51 g/mol
LogP2.99
Rot. Bonds5

About (2S)-3-(1,3-benzoxazol-2-yl)-N-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethyl]-5-fluoropiperidine-2-carboxamide

(2S)-3-(1,3-benzoxazol-2-yl)-N-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethyl]-5-fluoropiperidine-2-carboxamide (PubChem CID 70195872) has the molecular formula C22H31FN4O2 and a molecular weight of 402.51 g/mol. Its IUPAC name is (2S)-3-(1,3-benzoxazol-2-yl)-N-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethyl]-5-fluoropiperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-3-(1,3-benzoxazol-2-yl)-N-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethyl]-5-fluoropiperidine-2-carboxamide
PubChem CID70195872
Molecular FormulaC22H31FN4O2
Molecular Weight402.51 g/mol
Exact Mass402.24
IUPAC Name(2S)-3-(1,3-benzoxazol-2-yl)-N-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethyl]-5-fluoropiperidine-2-carboxamide
SMILESC[C@@H]1CCC[C@H](C)N1CCNC(=O)[C@H]1NCC(F)CC1c1nc2ccccc2o1
InChIInChI=1S/C22H31FN4O2/c1-14-6-5-7-15(2)27(14)11-10-24-21(28)20-17(12-16(23)13-25-20)22-26-18-8-3-4-9-19(18)29-22/h3-4,8-9,14-17,20,25H,5-7,10-13H2,1-2H3,(H,24,28)/t14-,15+,16?,17?,20-/m0/s1
InChIKeyAWGQIGFXRKOCAZ-LDSNOMTBSA-N
XLogP2.99
TPSA70.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.51
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

1-(1,3-benzoxazol-2-yl)-N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]piperidine-2-carboxamide
CID 18340171
1-(1,3-benzothiazol-2-yl)-3-[2-(2,6-dimethylpiperidin-1-yl)ethyl]urea
CID 91511220
N-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 90655564
1-(5,6-dimethyl-1,3-benzoxazol-2-yl)-N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]piperidine-2-carboxamide
CID 23441255
N-[2-(1,3-benzoxazol-2-yl)ethyl]-2-[(2S)-2-methylpiperidin-1-yl]acetamide
CID 125172224
(2S)-1-(6-hydroxy-1,3-benzoxazol-2-yl)-N-[2-[(2R,6R)-2-(iodomethyl)-6-methylpiperidin-1-yl]ethyl]piperidine-2-carboxamide
CID 163909865
4-(1,3-benzoxazol-2-yl)-N-propylpiperidine-1-carboxamide
CID 3761940
N-[2-(1,3-benzoxazol-2-yl)ethyl]-1-methylpiperidine-3-carboxamide
CID 91766973
(2S)-1-(5,6-dimethyl-1,3-benzoxazol-2-yl)-N-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethyl]piperidine-2-carboxamide;(2S)-1-(5,6-dimethyl-1,3-benzoxazol-2-yl)piperidine-2-carboxylic acid
CID 160680563
1-(1,3-benzoxazol-2-yl)-N-[2-(cycloheptylamino)ethyl]piperidine-4-carboxamide
CID 119620972
(E)-3-(1,3-benzoxazol-2-yl)-N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethyl]prop-2-enamide
CID 95738709
4-(1,3-benzoxazol-2-yl)-N-[(4-fluorophenyl)methyl]piperidine-1-carboxamide
CID 38202837

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1,3-benzoxazol-2-yl)-N-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethyl]-5-fluoropiperidine-2-carboxamide?
The IUPAC name of (2S)-3-(1,3-benzoxazol-2-yl)-N-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethyl]-5-fluoropiperidine-2-carboxamide (CID 70195872) is (2S)-3-(1,3-benzoxazol-2-yl)-N-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethyl]-5-fluoropiperidine-2-carboxamide.
What is the SMILES notation for (2S)-3-(1,3-benzoxazol-2-yl)-N-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethyl]-5-fluoropiperidine-2-carboxamide?
The canonical SMILES for (2S)-3-(1,3-benzoxazol-2-yl)-N-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethyl]-5-fluoropiperidine-2-carboxamide is C[C@@H]1CCC[C@H](C)N1CCNC(=O)[C@H]1NCC(F)CC1c1nc2ccccc2o1.
What is the InChIKey of (2S)-3-(1,3-benzoxazol-2-yl)-N-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethyl]-5-fluoropiperidine-2-carboxamide?
The InChIKey is AWGQIGFXRKOCAZ-LDSNOMTBSA-N. The full InChI is InChI=1S/C22H31FN4O2/c1-14-6-5-7-15(2)27(14)11-10-24-21(28)20-17(12-16(23)13-25-20)22-26-18-8-3-4-9-19(18)29-22/h3-4,8-9,14-17,20,25H,5-7,10-13H2,1-2H3,(H,24,28)/t14-,15+,16?,17?,20-/m0/s1.
What are the key properties of (2S)-3-(1,3-benzoxazol-2-yl)-N-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethyl]-5-fluoropiperidine-2-carboxamide?
(2S)-3-(1,3-benzoxazol-2-yl)-N-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethyl]-5-fluoropiperidine-2-carboxamide has a molecular weight of 402.51 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1,3-benzoxazol-2-yl)-N-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethyl]-5-fluoropiperidine-2-carboxamide is sourced from PubChem (CID 70195872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).