N-[3-(N-ethylanilino)propyl]-4-[(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]cyclohexane-1-carboxamide

C25H32N4O2S2 — CID 126479241

IUPACN-[3-(N-ethylanilino)propyl]-4-[(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]cyclohexane-1-carboxamide
SMILESCCN(CCCNC(=O)C1CCC(Cn2c(=S)[nH]c3ccsc3c2=O)CC1)c1ccccc1
InChIInChI=1S/C25H32N4O2S2/c1-2-28(20-7-4-3-5-8-20)15-6-14-26-23(30)19-11-9-18(10-12-19)17-29-24(31)22-21(13-16-33-22)27-25(29)32/h3-5,7-8,13,16,18-19H,2,6,9-12,14-15,17H2,1H3,(H,26,30)(H,27,32)
InChIKeyZMSNHONXSZIXPR-UHFFFAOYSA-N
MW484.69 g/mol
LogP4.96
Rot. Bonds9

About N-[3-(N-ethylanilino)propyl]-4-[(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]cyclohexane-1-carboxamide

N-[3-(N-ethylanilino)propyl]-4-[(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]cyclohexane-1-carboxamide (PubChem CID 126479241) has the molecular formula C25H32N4O2S2 and a molecular weight of 484.69 g/mol. Its IUPAC name is N-[3-(N-ethylanilino)propyl]-4-[(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[3-(N-ethylanilino)propyl]-4-[(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]cyclohexane-1-carboxamide
PubChem CID126479241
Molecular FormulaC25H32N4O2S2
Molecular Weight484.69 g/mol
Exact Mass484.20
IUPAC NameN-[3-(N-ethylanilino)propyl]-4-[(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]cyclohexane-1-carboxamide
SMILESCCN(CCCNC(=O)C1CCC(Cn2c(=S)[nH]c3ccsc3c2=O)CC1)c1ccccc1
InChIInChI=1S/C25H32N4O2S2/c1-2-28(20-7-4-3-5-8-20)15-6-14-26-23(30)19-11-9-18(10-12-19)17-29-24(31)22-21(13-16-33-22)27-25(29)32/h3-5,7-8,13,16,18-19H,2,6,9-12,14-15,17H2,1H3,(H,26,30)(H,27,32)
InChIKeyZMSNHONXSZIXPR-UHFFFAOYSA-N
XLogP4.96
TPSA70.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.69
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-acetamidoethyl)-4-[(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]cyclohexane-1-carboxamide
CID 4230092
4-[(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide
CID 3435276
N-[3-(N-ethylanilino)propyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide
CID 55712509
N-[3-(N-ethylanilino)propyl]pyrrolidine-3-carboxamide
CID 63005189
N-[3-(N-ethylanilino)propyl]-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 32795265
N-butyl-4-[[1-[(2-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxamide
CID 16813300
N-[2-[[N-ethyl-N'-[3-(N-ethylanilino)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111390111
4-[(2,4-dioxo-1-propylthieno[3,2-d]pyrimidin-3-yl)methyl]-N-propylcyclohexane-1-carboxamide
CID 46341744
N-[3-(N-ethylanilino)propyl]pyrrolidine-2-carboxamide
CID 60717546
3-(2-hydroxybutyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 23259562
N-[3-(N-ethylanilino)propyl]-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 55397868
N-[3-(N-ethylanilino)propyl]-1-(2-methylthieno[3,2-c]pyridin-4-yl)piperidine-3-carboxamide
CID 50839463

Frequently Asked Questions

What is the IUPAC name of N-[3-(N-ethylanilino)propyl]-4-[(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]cyclohexane-1-carboxamide?
The IUPAC name of N-[3-(N-ethylanilino)propyl]-4-[(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]cyclohexane-1-carboxamide (CID 126479241) is N-[3-(N-ethylanilino)propyl]-4-[(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[3-(N-ethylanilino)propyl]-4-[(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-[3-(N-ethylanilino)propyl]-4-[(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]cyclohexane-1-carboxamide is CCN(CCCNC(=O)C1CCC(Cn2c(=S)[nH]c3ccsc3c2=O)CC1)c1ccccc1.
What is the InChIKey of N-[3-(N-ethylanilino)propyl]-4-[(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]cyclohexane-1-carboxamide?
The InChIKey is ZMSNHONXSZIXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2S2/c1-2-28(20-7-4-3-5-8-20)15-6-14-26-23(30)19-11-9-18(10-12-19)17-29-24(31)22-21(13-16-33-22)27-25(29)32/h3-5,7-8,13,16,18-19H,2,6,9-12,14-15,17H2,1H3,(H,26,30)(H,27,32).
What are the key properties of N-[3-(N-ethylanilino)propyl]-4-[(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]cyclohexane-1-carboxamide?
N-[3-(N-ethylanilino)propyl]-4-[(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]cyclohexane-1-carboxamide has a molecular weight of 484.69 g/mol, XLogP of 4.96, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(N-ethylanilino)propyl]-4-[(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 126479241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).