N-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)benzamide

C24H25N5O3S — CID 127052305

IUPACN-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)benzamide
SMILESN#CCNC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(-c2noc(-c3cccs3)n2)cc1
InChIInChI=1S/C24H25N5O3S/c25-12-13-26-23(31)19(15-16-5-2-1-3-6-16)27-22(30)18-10-8-17(9-11-18)21-28-24(32-29-21)20-7-4-14-33-20/h4,7-11,14,16,19H,1-3,5-6,13,15H2,(H,26,31)(H,27,30)/t19-/m0/s1
InChIKeyRVGRXYROLZEZHH-IBGZPJMESA-N
MW463.56 g/mol
LogP4.17
Rot. Bonds8

About N-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)benzamide

N-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)benzamide (PubChem CID 127052305) has the molecular formula C24H25N5O3S and a molecular weight of 463.56 g/mol. Its IUPAC name is N-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)benzamide.

Molecular Properties

Compound NameN-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)benzamide
PubChem CID127052305
Molecular FormulaC24H25N5O3S
Molecular Weight463.56 g/mol
Exact Mass463.17
IUPAC NameN-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)benzamide
SMILESN#CCNC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(-c2noc(-c3cccs3)n2)cc1
InChIInChI=1S/C24H25N5O3S/c25-12-13-26-23(31)19(15-16-5-2-1-3-6-16)27-22(30)18-10-8-17(9-11-18)21-28-24(32-29-21)20-7-4-14-33-20/h4,7-11,14,16,19H,1-3,5-6,13,15H2,(H,26,31)(H,27,30)/t19-/m0/s1
InChIKeyRVGRXYROLZEZHH-IBGZPJMESA-N
XLogP4.17
TPSA120.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)benzamide?
The IUPAC name of N-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)benzamide (CID 127052305) is N-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)benzamide.
What is the SMILES notation for N-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)benzamide?
The canonical SMILES for N-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)benzamide is N#CCNC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(-c2noc(-c3cccs3)n2)cc1.
What is the InChIKey of N-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)benzamide?
The InChIKey is RVGRXYROLZEZHH-IBGZPJMESA-N. The full InChI is InChI=1S/C24H25N5O3S/c25-12-13-26-23(31)19(15-16-5-2-1-3-6-16)27-22(30)18-10-8-17(9-11-18)21-28-24(32-29-21)20-7-4-14-33-20/h4,7-11,14,16,19H,1-3,5-6,13,15H2,(H,26,31)(H,27,30)/t19-/m0/s1.
What are the key properties of N-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)benzamide?
N-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)benzamide has a molecular weight of 463.56 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)benzamide is sourced from PubChem (CID 127052305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).