[N'-[2-(6-cyclopropylsulfonyl-3-pyridinyl)-4-ethyloctanoyl]carbamimidoyl] cyclopenta-1,3-diene-1-carboximidothioate

C25H34N4O3S2 — CID 142933299

IUPAC[N'-[2-(6-cyclopropylsulfonyl-3-pyridinyl)-4-ethyloctanoyl]carbamimidoyl] cyclopenta-1,3-diene-1-carboximidothioate
SMILES[H]/N=C(/S/C(N)=N/C(=O)C(CC(CC)CCCC)c1ccc(S(=O)(=O)C2CC2)nc1)C1=CC=CC1
InChIInChI=1S/C25H34N4O3S2/c1-3-5-8-17(4-2)15-21(19-11-14-22(28-16-19)34(31,32)20-12-13-20)24(30)29-25(27)33-23(26)18-9-6-7-10-18/h6-7,9,11,14,16-17,20-21,26H,3-5,8,10,12-13,15H2,1-2H3,(H2,27,29,30)/b26-23+
InChIKeyUDGRSJBIQOUWHN-WNAAXNPUSA-N
MW502.71 g/mol
LogP5.15
Rot. Bonds11

About [N'-[2-(6-cyclopropylsulfonyl-3-pyridinyl)-4-ethyloctanoyl]carbamimidoyl] cyclopenta-1,3-diene-1-carboximidothioate

[N'-[2-(6-cyclopropylsulfonyl-3-pyridinyl)-4-ethyloctanoyl]carbamimidoyl] cyclopenta-1,3-diene-1-carboximidothioate (PubChem CID 142933299) has the molecular formula C25H34N4O3S2 and a molecular weight of 502.71 g/mol. Its IUPAC name is [N'-[2-(6-cyclopropylsulfonyl-3-pyridinyl)-4-ethyloctanoyl]carbamimidoyl] cyclopenta-1,3-diene-1-carboximidothioate.

Molecular Properties

Compound Name[N'-[2-(6-cyclopropylsulfonyl-3-pyridinyl)-4-ethyloctanoyl]carbamimidoyl] cyclopenta-1,3-diene-1-carboximidothioate
PubChem CID142933299
Molecular FormulaC25H34N4O3S2
Molecular Weight502.71 g/mol
Exact Mass502.21
IUPAC Name[N'-[2-(6-cyclopropylsulfonyl-3-pyridinyl)-4-ethyloctanoyl]carbamimidoyl] cyclopenta-1,3-diene-1-carboximidothioate
SMILES[H]/N=C(/S/C(N)=N/C(=O)C(CC(CC)CCCC)c1ccc(S(=O)(=O)C2CC2)nc1)C1=CC=CC1
InChIInChI=1S/C25H34N4O3S2/c1-3-5-8-17(4-2)15-21(19-11-14-22(28-16-19)34(31,32)20-12-13-20)24(30)29-25(27)33-23(26)18-9-6-7-10-18/h6-7,9,11,14,16-17,20-21,26H,3-5,8,10,12-13,15H2,1-2H3,(H2,27,29,30)/b26-23+
InChIKeyUDGRSJBIQOUWHN-WNAAXNPUSA-N
XLogP5.15
TPSA126.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.71
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-2-phenyl-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 16281592
trans-(1S,2S)-N-[(1S)-1-(6-methylsulfonyl-3-pyridinyl)ethyl]-2-phenylcyclopropane-1-carboxamide
CID 71201952
2-Phenyl-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 24598159
2-Phenyl-2-pyridin-2-ylsulfonyl-1-pyrrolidin-1-ylethanone
CID 45825874
N-(methyl-oxo-pyridin-2-yl-lambda6-sulfanylidene)-2-(4-propan-2-ylphenyl)propanamide
CID 135073785
N-(methyl-oxo-pyridin-2-yl-lambda6-sulfanylidene)-2-phenylpropanamide
CID 135073900
N-(methyl-oxo-pyridin-2-yl-lambda6-sulfanylidene)-2,2-diphenylacetamide
CID 135073901
N-(methyl-oxo-pyridin-2-yl-lambda6-sulfanylidene)-1-phenylcyclopropane-1-carboxamide
CID 135074126
3-cyclopentyl-2-(6-cyclopropylsulfonyl-3-pyridinyl)-N-(1,2,4-thiadiazol-5-yl)propanamide
CID 9978694
3-cyclopentyl-2-(6-cyclopropylsulfonyl-3-pyridinyl)-N-(4-methyl-2-pyridinyl)propanamide
CID 10001792
3-cyclopentyl-2-(6-cyclopropylsulfonyl-3-pyridinyl)-N-(5-methyl-2-pyridinyl)propanamide
CID 10070351
3-cyclopentyl-2-(6-cyclopropylsulfonyl-3-pyridinyl)-N-pyrimidin-2-ylpropanamide
CID 10250394

Frequently Asked Questions

What is the IUPAC name of [N'-[2-(6-cyclopropylsulfonyl-3-pyridinyl)-4-ethyloctanoyl]carbamimidoyl] cyclopenta-1,3-diene-1-carboximidothioate?
The IUPAC name of [N'-[2-(6-cyclopropylsulfonyl-3-pyridinyl)-4-ethyloctanoyl]carbamimidoyl] cyclopenta-1,3-diene-1-carboximidothioate (CID 142933299) is [N'-[2-(6-cyclopropylsulfonyl-3-pyridinyl)-4-ethyloctanoyl]carbamimidoyl] cyclopenta-1,3-diene-1-carboximidothioate.
What is the SMILES notation for [N'-[2-(6-cyclopropylsulfonyl-3-pyridinyl)-4-ethyloctanoyl]carbamimidoyl] cyclopenta-1,3-diene-1-carboximidothioate?
The canonical SMILES for [N'-[2-(6-cyclopropylsulfonyl-3-pyridinyl)-4-ethyloctanoyl]carbamimidoyl] cyclopenta-1,3-diene-1-carboximidothioate is [H]/N=C(/S/C(N)=N/C(=O)C(CC(CC)CCCC)c1ccc(S(=O)(=O)C2CC2)nc1)C1=CC=CC1.
What is the InChIKey of [N'-[2-(6-cyclopropylsulfonyl-3-pyridinyl)-4-ethyloctanoyl]carbamimidoyl] cyclopenta-1,3-diene-1-carboximidothioate?
The InChIKey is UDGRSJBIQOUWHN-WNAAXNPUSA-N. The full InChI is InChI=1S/C25H34N4O3S2/c1-3-5-8-17(4-2)15-21(19-11-14-22(28-16-19)34(31,32)20-12-13-20)24(30)29-25(27)33-23(26)18-9-6-7-10-18/h6-7,9,11,14,16-17,20-21,26H,3-5,8,10,12-13,15H2,1-2H3,(H2,27,29,30)/b26-23+.
What are the key properties of [N'-[2-(6-cyclopropylsulfonyl-3-pyridinyl)-4-ethyloctanoyl]carbamimidoyl] cyclopenta-1,3-diene-1-carboximidothioate?
[N'-[2-(6-cyclopropylsulfonyl-3-pyridinyl)-4-ethyloctanoyl]carbamimidoyl] cyclopenta-1,3-diene-1-carboximidothioate has a molecular weight of 502.71 g/mol, XLogP of 5.15, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [N'-[2-(6-cyclopropylsulfonyl-3-pyridinyl)-4-ethyloctanoyl]carbamimidoyl] cyclopenta-1,3-diene-1-carboximidothioate is sourced from PubChem (CID 142933299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).