N-(6-amino-5-aminosulfanyl-4-oxohept-5-enyl)cyclohexanecarboxamide

C14H25N3O2S — CID 163905590

IUPACN-(6-amino-5-aminosulfanyl-4-oxohept-5-enyl)cyclohexanecarboxamide
SMILESCC(N)=C(SN)C(=O)CCCNC(=O)C1CCCCC1
InChIInChI=1S/C14H25N3O2S/c1-10(15)13(20-16)12(18)8-5-9-17-14(19)11-6-3-2-4-7-11/h11H,2-9,15-16H2,1H3,(H,17,19)
InChIKeyQNPOQXLRWJRMHC-UHFFFAOYSA-N
MW299.44 g/mol
LogP1.83
Rot. Bonds7

About N-(6-amino-5-aminosulfanyl-4-oxohept-5-enyl)cyclohexanecarboxamide

N-(6-amino-5-aminosulfanyl-4-oxohept-5-enyl)cyclohexanecarboxamide (PubChem CID 163905590) has the molecular formula C14H25N3O2S and a molecular weight of 299.44 g/mol. Its IUPAC name is N-(6-amino-5-aminosulfanyl-4-oxohept-5-enyl)cyclohexanecarboxamide.

Molecular Properties

Compound NameN-(6-amino-5-aminosulfanyl-4-oxohept-5-enyl)cyclohexanecarboxamide
PubChem CID163905590
Molecular FormulaC14H25N3O2S
Molecular Weight299.44 g/mol
Exact Mass299.17
IUPAC NameN-(6-amino-5-aminosulfanyl-4-oxohept-5-enyl)cyclohexanecarboxamide
SMILESCC(N)=C(SN)C(=O)CCCNC(=O)C1CCCCC1
InChIInChI=1S/C14H25N3O2S/c1-10(15)13(20-16)12(18)8-5-9-17-14(19)11-6-3-2-4-7-11/h11H,2-9,15-16H2,1H3,(H,17,19)
InChIKeyQNPOQXLRWJRMHC-UHFFFAOYSA-N
XLogP1.83
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-methyl-4-[(2-methyl-3-oxocyclopenten-1-yl)amino]cyclohexane-1-carboxamide
CID 121470826
[3-Aminosulfanyl-7-(cyclohexanecarbonylamino)-4-oxohept-2-en-2-yl]azanium
CID 163905589

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-5-aminosulfanyl-4-oxohept-5-enyl)cyclohexanecarboxamide?
The IUPAC name of N-(6-amino-5-aminosulfanyl-4-oxohept-5-enyl)cyclohexanecarboxamide (CID 163905590) is N-(6-amino-5-aminosulfanyl-4-oxohept-5-enyl)cyclohexanecarboxamide.
What is the SMILES notation for N-(6-amino-5-aminosulfanyl-4-oxohept-5-enyl)cyclohexanecarboxamide?
The canonical SMILES for N-(6-amino-5-aminosulfanyl-4-oxohept-5-enyl)cyclohexanecarboxamide is CC(N)=C(SN)C(=O)CCCNC(=O)C1CCCCC1.
What is the InChIKey of N-(6-amino-5-aminosulfanyl-4-oxohept-5-enyl)cyclohexanecarboxamide?
The InChIKey is QNPOQXLRWJRMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2S/c1-10(15)13(20-16)12(18)8-5-9-17-14(19)11-6-3-2-4-7-11/h11H,2-9,15-16H2,1H3,(H,17,19).
What are the key properties of N-(6-amino-5-aminosulfanyl-4-oxohept-5-enyl)cyclohexanecarboxamide?
N-(6-amino-5-aminosulfanyl-4-oxohept-5-enyl)cyclohexanecarboxamide has a molecular weight of 299.44 g/mol, XLogP of 1.83, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-5-aminosulfanyl-4-oxohept-5-enyl)cyclohexanecarboxamide is sourced from PubChem (CID 163905590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).