1-acetyl-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]piperidine-4-carboxamide

C21H30N6O2 — CID 53379270

IUPAC1-acetyl-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)N[C@H](c2cn(C3(C#N)CC3)nn2)C2CCCCC2)CC1
InChIInChI=1S/C21H30N6O2/c1-15(28)26-11-7-17(8-12-26)20(29)23-19(16-5-3-2-4-6-16)18-13-27(25-24-18)21(14-22)9-10-21/h13,16-17,19H,2-12H2,1H3,(H,23,29)/t19-/m0/s1
InChIKeyOMDXFNIEXWKGFU-IBGZPJMESA-N
MW398.51 g/mol
LogP2.29
Rot. Bonds5

About 1-acetyl-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]piperidine-4-carboxamide

1-acetyl-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]piperidine-4-carboxamide (PubChem CID 53379270) has the molecular formula C21H30N6O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 1-acetyl-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]piperidine-4-carboxamide
PubChem CID53379270
Molecular FormulaC21H30N6O2
Molecular Weight398.51 g/mol
Exact Mass398.24
IUPAC Name1-acetyl-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)N[C@H](c2cn(C3(C#N)CC3)nn2)C2CCCCC2)CC1
InChIInChI=1S/C21H30N6O2/c1-15(28)26-11-7-17(8-12-26)20(29)23-19(16-5-3-2-4-6-16)18-13-27(25-24-18)21(14-22)9-10-21/h13,16-17,19H,2-12H2,1H3,(H,23,29)/t19-/m0/s1
InChIKeyOMDXFNIEXWKGFU-IBGZPJMESA-N
XLogP2.29
TPSA103.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]piperidine-4-carboxamide?
The IUPAC name of 1-acetyl-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]piperidine-4-carboxamide (CID 53379270) is 1-acetyl-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-acetyl-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-acetyl-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]piperidine-4-carboxamide is CC(=O)N1CCC(C(=O)N[C@H](c2cn(C3(C#N)CC3)nn2)C2CCCCC2)CC1.
What is the InChIKey of 1-acetyl-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]piperidine-4-carboxamide?
The InChIKey is OMDXFNIEXWKGFU-IBGZPJMESA-N. The full InChI is InChI=1S/C21H30N6O2/c1-15(28)26-11-7-17(8-12-26)20(29)23-19(16-5-3-2-4-6-16)18-13-27(25-24-18)21(14-22)9-10-21/h13,16-17,19H,2-12H2,1H3,(H,23,29)/t19-/m0/s1.
What are the key properties of 1-acetyl-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]piperidine-4-carboxamide?
1-acetyl-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]piperidine-4-carboxamide has a molecular weight of 398.51 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]piperidine-4-carboxamide is sourced from PubChem (CID 53379270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).