(3S,6S)-1-[4-(1,3-benzoxazol-2-yl)butanoyl]-6-methylpiperidine-3-carboxamide

C18H23N3O3 — CID 95584989

IUPAC(3S,6S)-1-[4-(1,3-benzoxazol-2-yl)butanoyl]-6-methylpiperidine-3-carboxamide
SMILESC[C@H]1CC[C@H](C(N)=O)CN1C(=O)CCCc1nc2ccccc2o1
InChIInChI=1S/C18H23N3O3/c1-12-9-10-13(18(19)23)11-21(12)17(22)8-4-7-16-20-14-5-2-3-6-15(14)24-16/h2-3,5-6,12-13H,4,7-11H2,1H3,(H2,19,23)/t12-,13-/m0/s1
InChIKeySODXIQLZBHJSAB-STQMWFEESA-N
MW329.40 g/mol
LogP2.26
Rot. Bonds5

About (3S,6S)-1-[4-(1,3-benzoxazol-2-yl)butanoyl]-6-methylpiperidine-3-carboxamide

(3S,6S)-1-[4-(1,3-benzoxazol-2-yl)butanoyl]-6-methylpiperidine-3-carboxamide (PubChem CID 95584989) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is (3S,6S)-1-[4-(1,3-benzoxazol-2-yl)butanoyl]-6-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S,6S)-1-[4-(1,3-benzoxazol-2-yl)butanoyl]-6-methylpiperidine-3-carboxamide
PubChem CID95584989
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name(3S,6S)-1-[4-(1,3-benzoxazol-2-yl)butanoyl]-6-methylpiperidine-3-carboxamide
SMILESC[C@H]1CC[C@H](C(N)=O)CN1C(=O)CCCc1nc2ccccc2o1
InChIInChI=1S/C18H23N3O3/c1-12-9-10-13(18(19)23)11-21(12)17(22)8-4-7-16-20-14-5-2-3-6-15(14)24-16/h2-3,5-6,12-13H,4,7-11H2,1H3,(H2,19,23)/t12-,13-/m0/s1
InChIKeySODXIQLZBHJSAB-STQMWFEESA-N
XLogP2.26
TPSA89.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(1,3-benzoxazol-2-yl)butanoyl]-6-methylpiperidine-3-carboxamide
CID 56820047
(3R,6S)-6-methyl-1-[4-(3-propyl-1,2,4-oxadiazol-5-yl)butanoyl]piperidine-3-carboxamide
CID 95584930
(3S,6R)-1-(1,3-benzoxazol-2-yl)-6-methylpiperidine-3-carboxamide
CID 94196147
1-(4-hydroxybutanoyl)-6-methylpiperidine-3-carboxamide
CID 79201154
amino 4-(1,3-benzoxazol-2-yl)butanoate
CID 174418719
1-(1,3-benzoxazol-2-ylmethyl)piperidine-4-carboxamide
CID 9443132
1-(3-aminopropanoyl)-6-methylpiperidine-3-carboxamide;hydrochloride
CID 119291566
1-(5-chloropentanoyl)-6-methylpiperidine-3-carboxamide
CID 54875909
(3S,6S)-1-(3-indol-1-ylpropanoyl)-6-methylpiperidine-3-carboxamide
CID 95585123
1-[2-[2-(aminomethyl)phenyl]acetyl]-6-methylpiperidine-3-carboxamide
CID 81312924
N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-4-(1,3-benzoxazol-2-yl)butanamide
CID 56812770
3-(1,3-benzoxazol-2-yl)-1-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 95320900

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-1-[4-(1,3-benzoxazol-2-yl)butanoyl]-6-methylpiperidine-3-carboxamide?
The IUPAC name of (3S,6S)-1-[4-(1,3-benzoxazol-2-yl)butanoyl]-6-methylpiperidine-3-carboxamide (CID 95584989) is (3S,6S)-1-[4-(1,3-benzoxazol-2-yl)butanoyl]-6-methylpiperidine-3-carboxamide.
What is the SMILES notation for (3S,6S)-1-[4-(1,3-benzoxazol-2-yl)butanoyl]-6-methylpiperidine-3-carboxamide?
The canonical SMILES for (3S,6S)-1-[4-(1,3-benzoxazol-2-yl)butanoyl]-6-methylpiperidine-3-carboxamide is C[C@H]1CC[C@H](C(N)=O)CN1C(=O)CCCc1nc2ccccc2o1.
What is the InChIKey of (3S,6S)-1-[4-(1,3-benzoxazol-2-yl)butanoyl]-6-methylpiperidine-3-carboxamide?
The InChIKey is SODXIQLZBHJSAB-STQMWFEESA-N. The full InChI is InChI=1S/C18H23N3O3/c1-12-9-10-13(18(19)23)11-21(12)17(22)8-4-7-16-20-14-5-2-3-6-15(14)24-16/h2-3,5-6,12-13H,4,7-11H2,1H3,(H2,19,23)/t12-,13-/m0/s1.
What are the key properties of (3S,6S)-1-[4-(1,3-benzoxazol-2-yl)butanoyl]-6-methylpiperidine-3-carboxamide?
(3S,6S)-1-[4-(1,3-benzoxazol-2-yl)butanoyl]-6-methylpiperidine-3-carboxamide has a molecular weight of 329.40 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-1-[4-(1,3-benzoxazol-2-yl)butanoyl]-6-methylpiperidine-3-carboxamide is sourced from PubChem (CID 95584989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).