N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]furan-2-carboxamide

C18H21N5O2 — CID 53378080

IUPACN-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]furan-2-carboxamide
SMILESN#CC1(n2cc([C@@H](NC(=O)c3ccco3)C3CCCCC3)nn2)CC1
InChIInChI=1S/C18H21N5O2/c19-12-18(8-9-18)23-11-14(21-22-23)16(13-5-2-1-3-6-13)20-17(24)15-7-4-10-25-15/h4,7,10-11,13,16H,1-3,5-6,8-9H2,(H,20,24)/t16-/m0/s1
InChIKeyNVICIUPAFLJMAD-INIZCTEOSA-N
MW339.40 g/mol
LogP2.94
Rot. Bonds5

About N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]furan-2-carboxamide

N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]furan-2-carboxamide (PubChem CID 53378080) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]furan-2-carboxamide
PubChem CID53378080
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC NameN-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]furan-2-carboxamide
SMILESN#CC1(n2cc([C@@H](NC(=O)c3ccco3)C3CCCCC3)nn2)CC1
InChIInChI=1S/C18H21N5O2/c19-12-18(8-9-18)23-11-14(21-22-23)16(13-5-2-1-3-6-13)20-17(24)15-7-4-10-25-15/h4,7,10-11,13,16H,1-3,5-6,8-9H2,(H,20,24)/t16-/m0/s1
InChIKeyNVICIUPAFLJMAD-INIZCTEOSA-N
XLogP2.94
TPSA96.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]furan-2-carboxamide?
The IUPAC name of N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]furan-2-carboxamide (CID 53378080) is N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]furan-2-carboxamide.
What is the SMILES notation for N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]furan-2-carboxamide?
The canonical SMILES for N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]furan-2-carboxamide is N#CC1(n2cc([C@@H](NC(=O)c3ccco3)C3CCCCC3)nn2)CC1.
What is the InChIKey of N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]furan-2-carboxamide?
The InChIKey is NVICIUPAFLJMAD-INIZCTEOSA-N. The full InChI is InChI=1S/C18H21N5O2/c19-12-18(8-9-18)23-11-14(21-22-23)16(13-5-2-1-3-6-13)20-17(24)15-7-4-10-25-15/h4,7,10-11,13,16H,1-3,5-6,8-9H2,(H,20,24)/t16-/m0/s1.
What are the key properties of N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]furan-2-carboxamide?
N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]furan-2-carboxamide has a molecular weight of 339.40 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]furan-2-carboxamide is sourced from PubChem (CID 53378080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).