(2S)-N-[2-[(2S,6R)-2,6-dimethylcyclohexyl]ethyl]-1-(5-methoxy-1,3-benzoxazol-2-yl)piperidine-2-carboxamide

C24H35N3O3 — CID 57224706

IUPAC(2S)-N-[2-[(2S,6R)-2,6-dimethylcyclohexyl]ethyl]-1-(5-methoxy-1,3-benzoxazol-2-yl)piperidine-2-carboxamide
SMILESCOc1ccc2oc(N3CCCC[C@H]3C(=O)NCCC3[C@H](C)CCC[C@@H]3C)nc2c1
InChIInChI=1S/C24H35N3O3/c1-16-7-6-8-17(2)19(16)12-13-25-23(28)21-9-4-5-14-27(21)24-26-20-15-18(29-3)10-11-22(20)30-24/h10-11,15-17,19,21H,4-9,12-14H2,1-3H3,(H,25,28)/t16-,17+,19?,21-/m0/s1
InChIKeyWHEDTXAKADIKJU-LLZRPDQQSA-N
MW413.56 g/mol
LogP4.77
Rot. Bonds6

About (2S)-N-[2-[(2S,6R)-2,6-dimethylcyclohexyl]ethyl]-1-(5-methoxy-1,3-benzoxazol-2-yl)piperidine-2-carboxamide

(2S)-N-[2-[(2S,6R)-2,6-dimethylcyclohexyl]ethyl]-1-(5-methoxy-1,3-benzoxazol-2-yl)piperidine-2-carboxamide (PubChem CID 57224706) has the molecular formula C24H35N3O3 and a molecular weight of 413.56 g/mol. Its IUPAC name is (2S)-N-[2-[(2S,6R)-2,6-dimethylcyclohexyl]ethyl]-1-(5-methoxy-1,3-benzoxazol-2-yl)piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-[(2S,6R)-2,6-dimethylcyclohexyl]ethyl]-1-(5-methoxy-1,3-benzoxazol-2-yl)piperidine-2-carboxamide
PubChem CID57224706
Molecular FormulaC24H35N3O3
Molecular Weight413.56 g/mol
Exact Mass413.27
IUPAC Name(2S)-N-[2-[(2S,6R)-2,6-dimethylcyclohexyl]ethyl]-1-(5-methoxy-1,3-benzoxazol-2-yl)piperidine-2-carboxamide
SMILESCOc1ccc2oc(N3CCCC[C@H]3C(=O)NCCC3[C@H](C)CCC[C@@H]3C)nc2c1
InChIInChI=1S/C24H35N3O3/c1-16-7-6-8-17(2)19(16)12-13-25-23(28)21-9-4-5-14-27(21)24-26-20-15-18(29-3)10-11-22(20)30-24/h10-11,15-17,19,21H,4-9,12-14H2,1-3H3,(H,25,28)/t16-,17+,19?,21-/m0/s1
InChIKeyWHEDTXAKADIKJU-LLZRPDQQSA-N
XLogP4.77
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[(2S,6R)-2,6-dimethylcyclohexyl]ethyl]-1-(5-methoxy-1,3-benzoxazol-2-yl)piperidine-2-carboxamide?
The IUPAC name of (2S)-N-[2-[(2S,6R)-2,6-dimethylcyclohexyl]ethyl]-1-(5-methoxy-1,3-benzoxazol-2-yl)piperidine-2-carboxamide (CID 57224706) is (2S)-N-[2-[(2S,6R)-2,6-dimethylcyclohexyl]ethyl]-1-(5-methoxy-1,3-benzoxazol-2-yl)piperidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[2-[(2S,6R)-2,6-dimethylcyclohexyl]ethyl]-1-(5-methoxy-1,3-benzoxazol-2-yl)piperidine-2-carboxamide?
The canonical SMILES for (2S)-N-[2-[(2S,6R)-2,6-dimethylcyclohexyl]ethyl]-1-(5-methoxy-1,3-benzoxazol-2-yl)piperidine-2-carboxamide is COc1ccc2oc(N3CCCC[C@H]3C(=O)NCCC3[C@H](C)CCC[C@@H]3C)nc2c1.
What is the InChIKey of (2S)-N-[2-[(2S,6R)-2,6-dimethylcyclohexyl]ethyl]-1-(5-methoxy-1,3-benzoxazol-2-yl)piperidine-2-carboxamide?
The InChIKey is WHEDTXAKADIKJU-LLZRPDQQSA-N. The full InChI is InChI=1S/C24H35N3O3/c1-16-7-6-8-17(2)19(16)12-13-25-23(28)21-9-4-5-14-27(21)24-26-20-15-18(29-3)10-11-22(20)30-24/h10-11,15-17,19,21H,4-9,12-14H2,1-3H3,(H,25,28)/t16-,17+,19?,21-/m0/s1.
What are the key properties of (2S)-N-[2-[(2S,6R)-2,6-dimethylcyclohexyl]ethyl]-1-(5-methoxy-1,3-benzoxazol-2-yl)piperidine-2-carboxamide?
(2S)-N-[2-[(2S,6R)-2,6-dimethylcyclohexyl]ethyl]-1-(5-methoxy-1,3-benzoxazol-2-yl)piperidine-2-carboxamide has a molecular weight of 413.56 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[(2S,6R)-2,6-dimethylcyclohexyl]ethyl]-1-(5-methoxy-1,3-benzoxazol-2-yl)piperidine-2-carboxamide is sourced from PubChem (CID 57224706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).