4-(cyclohexylamino)-2-oxo-N'-(1-oxo-2,3-dihydro-1-benzothiophen-5-yl)-1H-pyridine-3-carboximidamide

C20H24N4O2S — CID 137281981

IUPAC4-(cyclohexylamino)-2-oxo-N'-(1-oxo-2,3-dihydro-1-benzothiophen-5-yl)-1H-pyridine-3-carboximidamide
SMILESN/C(=N\c1ccc2c(c1)CCS2=O)c1c(NC2CCCCC2)cc[nH]c1=O
InChIInChI=1S/C20H24N4O2S/c21-19(24-15-6-7-17-13(12-15)9-11-27(17)26)18-16(8-10-22-20(18)25)23-14-4-2-1-3-5-14/h6-8,10,12,14H,1-5,9,11H2,(H2,21,24)(H2,22,23,25)
InChIKeyNVWYNFRZZLRVBY-UHFFFAOYSA-N
MW384.51 g/mol
LogP2.82
Rot. Bonds4

About 4-(cyclohexylamino)-2-oxo-N'-(1-oxo-2,3-dihydro-1-benzothiophen-5-yl)-1H-pyridine-3-carboximidamide

4-(cyclohexylamino)-2-oxo-N'-(1-oxo-2,3-dihydro-1-benzothiophen-5-yl)-1H-pyridine-3-carboximidamide (PubChem CID 137281981) has the molecular formula C20H24N4O2S and a molecular weight of 384.51 g/mol. Its IUPAC name is 4-(cyclohexylamino)-2-oxo-N'-(1-oxo-2,3-dihydro-1-benzothiophen-5-yl)-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound Name4-(cyclohexylamino)-2-oxo-N'-(1-oxo-2,3-dihydro-1-benzothiophen-5-yl)-1H-pyridine-3-carboximidamide
PubChem CID137281981
Molecular FormulaC20H24N4O2S
Molecular Weight384.51 g/mol
Exact Mass384.16
IUPAC Name4-(cyclohexylamino)-2-oxo-N'-(1-oxo-2,3-dihydro-1-benzothiophen-5-yl)-1H-pyridine-3-carboximidamide
SMILESN/C(=N\c1ccc2c(c1)CCS2=O)c1c(NC2CCCCC2)cc[nH]c1=O
InChIInChI=1S/C20H24N4O2S/c21-19(24-15-6-7-17-13(12-15)9-11-27(17)26)18-16(8-10-22-20(18)25)23-14-4-2-1-3-5-14/h6-8,10,12,14H,1-5,9,11H2,(H2,21,24)(H2,22,23,25)
InChIKeyNVWYNFRZZLRVBY-UHFFFAOYSA-N
XLogP2.82
TPSA100.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

(E)-3-[[(1S)-2-cyano-4-[(1-oxothiolan-3-yl)amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176732
4-(cyclohexylamino)-N'-[2-(4,4-difluoro-1-methylcyclohexyl)-1-oxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
CID 137282227
dimethyl-[(3-methyl-4-methylsulfonylanilino)-(4-methyl-2-oxo-1H-pyridin-3-yl)methylidene]azanium
CID 123747377
4-(cyclohexylamino)-N'-(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide
CID 137031794
4-(cyclohexylamino)-N'-[2-(cyclopropylmethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
CID 137037335
4-(cyclohexylamino)-N'-(1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide
CID 137094791
4-(cyclohexylamino)-N'-[2-(2-methoxyethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
CID 137117843
4-(cyclohexylamino)-N'-[2-(2-methylpropyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
CID 137153055
4-(cyclohexylamino)-N'-[2-(2-hydroxyethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
CID 137153812
4-(cyclohexylamino)-N'-[3-[(2-methylpropylsulfinylamino)methyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide
CID 137172827
4-(cyclohexylamino)-N'-[2-(cyclopropylmethyl)-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
CID 137281903
4-amino-N'-(2-ethyl-1-oxo-3H-1,2-benzothiazol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide
CID 137281906

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylamino)-2-oxo-N'-(1-oxo-2,3-dihydro-1-benzothiophen-5-yl)-1H-pyridine-3-carboximidamide?
The IUPAC name of 4-(cyclohexylamino)-2-oxo-N'-(1-oxo-2,3-dihydro-1-benzothiophen-5-yl)-1H-pyridine-3-carboximidamide (CID 137281981) is 4-(cyclohexylamino)-2-oxo-N'-(1-oxo-2,3-dihydro-1-benzothiophen-5-yl)-1H-pyridine-3-carboximidamide.
What is the SMILES notation for 4-(cyclohexylamino)-2-oxo-N'-(1-oxo-2,3-dihydro-1-benzothiophen-5-yl)-1H-pyridine-3-carboximidamide?
The canonical SMILES for 4-(cyclohexylamino)-2-oxo-N'-(1-oxo-2,3-dihydro-1-benzothiophen-5-yl)-1H-pyridine-3-carboximidamide is N/C(=N\c1ccc2c(c1)CCS2=O)c1c(NC2CCCCC2)cc[nH]c1=O.
What is the InChIKey of 4-(cyclohexylamino)-2-oxo-N'-(1-oxo-2,3-dihydro-1-benzothiophen-5-yl)-1H-pyridine-3-carboximidamide?
The InChIKey is NVWYNFRZZLRVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2S/c21-19(24-15-6-7-17-13(12-15)9-11-27(17)26)18-16(8-10-22-20(18)25)23-14-4-2-1-3-5-14/h6-8,10,12,14H,1-5,9,11H2,(H2,21,24)(H2,22,23,25).
What are the key properties of 4-(cyclohexylamino)-2-oxo-N'-(1-oxo-2,3-dihydro-1-benzothiophen-5-yl)-1H-pyridine-3-carboximidamide?
4-(cyclohexylamino)-2-oxo-N'-(1-oxo-2,3-dihydro-1-benzothiophen-5-yl)-1H-pyridine-3-carboximidamide has a molecular weight of 384.51 g/mol, XLogP of 2.82, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylamino)-2-oxo-N'-(1-oxo-2,3-dihydro-1-benzothiophen-5-yl)-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 137281981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).