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

C21H25N5O — CID 53378920

IUPACN-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)N[C@H](c1cn(C2(C#N)CC2)nn1)C1CCCCC1
InChIInChI=1S/C21H25N5O/c1-15-7-5-6-10-17(15)20(27)23-19(16-8-3-2-4-9-16)18-13-26(25-24-18)21(14-22)11-12-21/h5-7,10,13,16,19H,2-4,8-9,11-12H2,1H3,(H,23,27)/t19-/m0/s1
InChIKeyKGOIGGKBRPMSPK-IBGZPJMESA-N
MW363.47 g/mol
LogP3.65
Rot. Bonds5

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

N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-2-methylbenzamide (PubChem CID 53378920) has the molecular formula C21H25N5O and a molecular weight of 363.47 g/mol. Its IUPAC name is N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-2-methylbenzamide
PubChem CID53378920
Molecular FormulaC21H25N5O
Molecular Weight363.47 g/mol
Exact Mass363.21
IUPAC NameN-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)N[C@H](c1cn(C2(C#N)CC2)nn1)C1CCCCC1
InChIInChI=1S/C21H25N5O/c1-15-7-5-6-10-17(15)20(27)23-19(16-8-3-2-4-9-16)18-13-26(25-24-18)21(14-22)11-12-21/h5-7,10,13,16,19H,2-4,8-9,11-12H2,1H3,(H,23,27)/t19-/m0/s1
InChIKeyKGOIGGKBRPMSPK-IBGZPJMESA-N
XLogP3.65
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-2-methylbenzamide?
The IUPAC name of N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-2-methylbenzamide (CID 53378920) is N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-2-methylbenzamide.
What is the SMILES notation for N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-2-methylbenzamide?
The canonical SMILES for N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-2-methylbenzamide is Cc1ccccc1C(=O)N[C@H](c1cn(C2(C#N)CC2)nn1)C1CCCCC1.
What is the InChIKey of N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-2-methylbenzamide?
The InChIKey is KGOIGGKBRPMSPK-IBGZPJMESA-N. The full InChI is InChI=1S/C21H25N5O/c1-15-7-5-6-10-17(15)20(27)23-19(16-8-3-2-4-9-16)18-13-26(25-24-18)21(14-22)11-12-21/h5-7,10,13,16,19H,2-4,8-9,11-12H2,1H3,(H,23,27)/t19-/m0/s1.
What are the key properties of N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-2-methylbenzamide?
N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-2-methylbenzamide has a molecular weight of 363.47 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-2-methylbenzamide is sourced from PubChem (CID 53378920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).