N-[3-(tert-butyldisulfanyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]morpholine-4-carboxamide

C14H24N4O3S2 — CID 18381704

IUPACN-[3-(tert-butyldisulfanyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]morpholine-4-carboxamide
SMILESCC(C)(C)SSCC(NC(=O)N1CCOCC1)C(=O)NCC#N
InChIInChI=1S/C14H24N4O3S2/c1-14(2,3)23-22-10-11(12(19)16-5-4-15)17-13(20)18-6-8-21-9-7-18/h11H,5-10H2,1-3H3,(H,16,19)(H,17,20)
InChIKeyNUFZKRFYODQAMW-UHFFFAOYSA-N
MW360.51 g/mol
LogP1.22
Rot. Bonds6

About N-[3-(tert-butyldisulfanyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]morpholine-4-carboxamide

N-[3-(tert-butyldisulfanyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]morpholine-4-carboxamide (PubChem CID 18381704) has the molecular formula C14H24N4O3S2 and a molecular weight of 360.51 g/mol. Its IUPAC name is N-[3-(tert-butyldisulfanyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(tert-butyldisulfanyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]morpholine-4-carboxamide
PubChem CID18381704
Molecular FormulaC14H24N4O3S2
Molecular Weight360.51 g/mol
Exact Mass360.13
IUPAC NameN-[3-(tert-butyldisulfanyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]morpholine-4-carboxamide
SMILESCC(C)(C)SSCC(NC(=O)N1CCOCC1)C(=O)NCC#N
InChIInChI=1S/C14H24N4O3S2/c1-14(2,3)23-22-10-11(12(19)16-5-4-15)17-13(20)18-6-8-21-9-7-18/h11H,5-10H2,1-3H3,(H,16,19)(H,17,20)
InChIKeyNUFZKRFYODQAMW-UHFFFAOYSA-N
XLogP1.22
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.51
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-(cyanomethylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]morpholine-4-carboxamide
CID 87848916
N-[(2S)-3-cycloheptyl-1-(ethylamino)-1-oxopropan-2-yl]morpholine-4-carboxamide
CID 59414130
3-methoxy-2-(morpholine-4-carbonylamino)propanoic acid
CID 81077004
methyl 4,4-dimethyl-2-(morpholine-4-carbonylamino)pentanoate
CID 69416705
2-(morpholine-4-carbonylamino)butanoic acid
CID 61187325
N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-methylpiperazine-1-carboxamide
CID 18186669
methyl 4-methylsulfanyl-2-(morpholine-4-carbonylamino)butanoate
CID 3285258
N-[1-[[4-cyano-1-(morpholine-4-carbonyl)piperidin-4-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]morpholine-4-carboxamide
CID 86585198
(2S)-3-cyclohexyl-2-(morpholine-4-carbonylamino)propanoic acid
CID 11781067
4,4-difluoro-2-(1,4-oxazepane-4-carbonylamino)pentanoic acid
CID 76558764
N-propan-2-ylmorpholine-4-carboxamide
CID 3411412
4-cyano-4-[[3-cyclohexyl-2-(morpholine-4-carbonylamino)propanoyl]amino]piperidine-1-carboxylic acid
CID 22063230

Frequently Asked Questions

What is the IUPAC name of N-[3-(tert-butyldisulfanyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]morpholine-4-carboxamide?
The IUPAC name of N-[3-(tert-butyldisulfanyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]morpholine-4-carboxamide (CID 18381704) is N-[3-(tert-butyldisulfanyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]morpholine-4-carboxamide.
What is the SMILES notation for N-[3-(tert-butyldisulfanyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]morpholine-4-carboxamide?
The canonical SMILES for N-[3-(tert-butyldisulfanyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]morpholine-4-carboxamide is CC(C)(C)SSCC(NC(=O)N1CCOCC1)C(=O)NCC#N.
What is the InChIKey of N-[3-(tert-butyldisulfanyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]morpholine-4-carboxamide?
The InChIKey is NUFZKRFYODQAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O3S2/c1-14(2,3)23-22-10-11(12(19)16-5-4-15)17-13(20)18-6-8-21-9-7-18/h11H,5-10H2,1-3H3,(H,16,19)(H,17,20).
What are the key properties of N-[3-(tert-butyldisulfanyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]morpholine-4-carboxamide?
N-[3-(tert-butyldisulfanyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]morpholine-4-carboxamide has a molecular weight of 360.51 g/mol, XLogP of 1.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(tert-butyldisulfanyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]morpholine-4-carboxamide is sourced from PubChem (CID 18381704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).