N-(2-azidoethyl)-5-[(2S,4R)-4-(carbamoylamino)thiolan-2-yl]pentanamide

C12H22N6O2S — CID 173496908

IUPACN-(2-azidoethyl)-5-[(2S,4R)-4-(carbamoylamino)thiolan-2-yl]pentanamide
SMILES[N-]=[N+]=NCCNC(=O)CCCC[C@H]1C[C@@H](NC(N)=O)CS1
InChIInChI=1S/C12H22N6O2S/c13-12(20)17-9-7-10(21-8-9)3-1-2-4-11(19)15-5-6-16-18-14/h9-10H,1-8H2,(H,15,19)(H3,13,17,20)/t9-,10+/m1/s1
InChIKeyOZRGDZGXNWWOBL-ZJUUUORDSA-N
MW314.42 g/mol
LogP1.52
Rot. Bonds9

About N-(2-azidoethyl)-5-[(2S,4R)-4-(carbamoylamino)thiolan-2-yl]pentanamide

N-(2-azidoethyl)-5-[(2S,4R)-4-(carbamoylamino)thiolan-2-yl]pentanamide (PubChem CID 173496908) has the molecular formula C12H22N6O2S and a molecular weight of 314.42 g/mol. Its IUPAC name is N-(2-azidoethyl)-5-[(2S,4R)-4-(carbamoylamino)thiolan-2-yl]pentanamide.

Molecular Properties

Compound NameN-(2-azidoethyl)-5-[(2S,4R)-4-(carbamoylamino)thiolan-2-yl]pentanamide
PubChem CID173496908
Molecular FormulaC12H22N6O2S
Molecular Weight314.42 g/mol
Exact Mass314.15
IUPAC NameN-(2-azidoethyl)-5-[(2S,4R)-4-(carbamoylamino)thiolan-2-yl]pentanamide
SMILES[N-]=[N+]=NCCNC(=O)CCCC[C@H]1C[C@@H](NC(N)=O)CS1
InChIInChI=1S/C12H22N6O2S/c13-12(20)17-9-7-10(21-8-9)3-1-2-4-11(19)15-5-6-16-18-14/h9-10H,1-8H2,(H,15,19)(H3,13,17,20)/t9-,10+/m1/s1
InChIKeyOZRGDZGXNWWOBL-ZJUUUORDSA-N
XLogP1.52
TPSA132.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

N-(4-aminocyclohexyl)-5-[(2S,4R)-4-(carbamoylamino)thiolan-2-yl]pentanamide
CID 129253107
5-[5-[(2R,4R)-4-(methylcarbamoylamino)thiolan-2-yl]pentanoylamino]pentyl 6-hydrazinylhexanoate
CID 90446767
N-[2-(2-azidoethoxy)ethyl]-5-(dithiolan-3-yl)pentanamide
CID 138655599
N-(3-aminopropyl)-6-azidohexanamide
CID 151488540
18-azido-N-[2-[3-[[3-[2-(18-azidooctadecanoylamino)ethylamino]-3-oxopropyl]-[2-[bis[3-[2-(18-azidooctadecanoylamino)ethylamino]-3-oxopropyl]amino]ethyl]amino]propanoylamino]ethyl]octadecanamide
CID 175974190
4-[4-[4-[[4-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(2S)-4-(carbamoylamino)thiolan-2-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]benzoyl]amino]butoxy]-3-hydroxyphenyl]butylchloranium
CID 170597229
N-[2-[3-[2-[[3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]-[3-[2-(18-azidooctadecanoylamino)ethylamino]-3-oxopropyl]amino]ethyl-[3-[2-(18-azidooctadecanoylamino)ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl]-18-azidooctadecanamide
CID 174159965
N-(4-azidobutyl)hexanamide
CID 106386708
5-[(4R)-4-formamidothiolan-2-yl]-N-[3-methyl-3-(3-methylbut-3-enoxy)butyl]pentanamide
CID 129027493
N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide
CID 152724052
N-(4-azidobutyl)heptanamide
CID 106386394
5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[2-[2-[3-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanamide
CID 99713872

Frequently Asked Questions

What is the IUPAC name of N-(2-azidoethyl)-5-[(2S,4R)-4-(carbamoylamino)thiolan-2-yl]pentanamide?
The IUPAC name of N-(2-azidoethyl)-5-[(2S,4R)-4-(carbamoylamino)thiolan-2-yl]pentanamide (CID 173496908) is N-(2-azidoethyl)-5-[(2S,4R)-4-(carbamoylamino)thiolan-2-yl]pentanamide.
What is the SMILES notation for N-(2-azidoethyl)-5-[(2S,4R)-4-(carbamoylamino)thiolan-2-yl]pentanamide?
The canonical SMILES for N-(2-azidoethyl)-5-[(2S,4R)-4-(carbamoylamino)thiolan-2-yl]pentanamide is [N-]=[N+]=NCCNC(=O)CCCC[C@H]1C[C@@H](NC(N)=O)CS1.
What is the InChIKey of N-(2-azidoethyl)-5-[(2S,4R)-4-(carbamoylamino)thiolan-2-yl]pentanamide?
The InChIKey is OZRGDZGXNWWOBL-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H22N6O2S/c13-12(20)17-9-7-10(21-8-9)3-1-2-4-11(19)15-5-6-16-18-14/h9-10H,1-8H2,(H,15,19)(H3,13,17,20)/t9-,10+/m1/s1.
What are the key properties of N-(2-azidoethyl)-5-[(2S,4R)-4-(carbamoylamino)thiolan-2-yl]pentanamide?
N-(2-azidoethyl)-5-[(2S,4R)-4-(carbamoylamino)thiolan-2-yl]pentanamide has a molecular weight of 314.42 g/mol, XLogP of 1.52, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-azidoethyl)-5-[(2S,4R)-4-(carbamoylamino)thiolan-2-yl]pentanamide is sourced from PubChem (CID 173496908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).