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

C22H27N5OS — CID 144713149

IUPACacetonitrile;4-(cyclohexylamino)-N'-(2,3-dihydro-1-benzothiophen-5-yl)-2-oxo-1H-pyridine-3-carboximidamide
SMILESCC#N.N/C(=N\c1ccc2c(c1)CCS2)c1c(NC2CCCCC2)cc[nH]c1=O
InChIInChI=1S/C20H24N4OS.C2H3N/c21-19(24-15-6-7-17-13(12-15)9-11-26-17)18-16(8-10-22-20(18)25)23-14-4-2-1-3-5-14;1-2-3/h6-8,10,12,14H,1-5,9,11H2,(H2,21,24)(H2,22,23,25);1H3
InChIKeySWGLZYUWTAKNSP-UHFFFAOYSA-N
MW409.56 g/mol
LogP4.33
Rot. Bonds4

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

acetonitrile;4-(cyclohexylamino)-N'-(2,3-dihydro-1-benzothiophen-5-yl)-2-oxo-1H-pyridine-3-carboximidamide (PubChem CID 144713149) has the molecular formula C22H27N5OS and a molecular weight of 409.56 g/mol. Its IUPAC name is acetonitrile;4-(cyclohexylamino)-N'-(2,3-dihydro-1-benzothiophen-5-yl)-2-oxo-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound Nameacetonitrile;4-(cyclohexylamino)-N'-(2,3-dihydro-1-benzothiophen-5-yl)-2-oxo-1H-pyridine-3-carboximidamide
PubChem CID144713149
Molecular FormulaC22H27N5OS
Molecular Weight409.56 g/mol
Exact Mass409.19
IUPAC Nameacetonitrile;4-(cyclohexylamino)-N'-(2,3-dihydro-1-benzothiophen-5-yl)-2-oxo-1H-pyridine-3-carboximidamide
SMILESCC#N.N/C(=N\c1ccc2c(c1)CCS2)c1c(NC2CCCCC2)cc[nH]c1=O
InChIInChI=1S/C20H24N4OS.C2H3N/c21-19(24-15-6-7-17-13(12-15)9-11-26-17)18-16(8-10-22-20(18)25)23-14-4-2-1-3-5-14;1-2-3/h6-8,10,12,14H,1-5,9,11H2,(H2,21,24)(H2,22,23,25);1H3
InChIKeySWGLZYUWTAKNSP-UHFFFAOYSA-N
XLogP4.33
TPSA107.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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'-(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-methylpropyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
CID 137153055
4-(cyclohexylamino)-N'-[2-(cyclopropylmethyl)-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
CID 137281903
4-(cyclohexylamino)-2-oxo-N'-(1-oxo-2,3-dihydro-1-benzothiophen-5-yl)-1H-pyridine-3-carboximidamide
CID 137281981
4-[[(1S)-2-cyanocyclohexyl]amino]-2-oxo-N'-(1-oxo-2,3-dihydro-1,2-benzothiazol-5-yl)-1H-pyridine-3-carboximidamide
CID 137282043
4-(cyclohexylamino)-2-oxo-N'-(1-oxo-2-propan-2-yl-3H-1,2-benzothiazol-5-yl)-1H-pyridine-3-carboximidamide
CID 137282054
4-[(2-cyanocyclohexyl)amino]-N'-(4-methylsulfanylphenyl)-2-oxo-1H-pyridine-3-carboximidamide
CID 137282071
4-(cyclohexylamino)-2-oxo-N'-(1-oxo-2,3-dihydro-1,2-benzothiazol-5-yl)-1H-pyridine-3-carboximidamide
CID 137282107
4-(cyclohexylamino)-N'-(2-methyl-3H-1,2-benzothiazol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide
CID 137282114
N'-(2-tert-butyl-1-oxo-3H-1,2-benzothiazol-5-yl)-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide
CID 137282125
4-(cyclohexylamino)-N'-[2-(2-methylpropyl)-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
CID 137282134

Frequently Asked Questions

What is the IUPAC name of acetonitrile;4-(cyclohexylamino)-N'-(2,3-dihydro-1-benzothiophen-5-yl)-2-oxo-1H-pyridine-3-carboximidamide?
The IUPAC name of acetonitrile;4-(cyclohexylamino)-N'-(2,3-dihydro-1-benzothiophen-5-yl)-2-oxo-1H-pyridine-3-carboximidamide (CID 144713149) is acetonitrile;4-(cyclohexylamino)-N'-(2,3-dihydro-1-benzothiophen-5-yl)-2-oxo-1H-pyridine-3-carboximidamide.
What is the SMILES notation for acetonitrile;4-(cyclohexylamino)-N'-(2,3-dihydro-1-benzothiophen-5-yl)-2-oxo-1H-pyridine-3-carboximidamide?
The canonical SMILES for acetonitrile;4-(cyclohexylamino)-N'-(2,3-dihydro-1-benzothiophen-5-yl)-2-oxo-1H-pyridine-3-carboximidamide is CC#N.N/C(=N\c1ccc2c(c1)CCS2)c1c(NC2CCCCC2)cc[nH]c1=O.
What is the InChIKey of acetonitrile;4-(cyclohexylamino)-N'-(2,3-dihydro-1-benzothiophen-5-yl)-2-oxo-1H-pyridine-3-carboximidamide?
The InChIKey is SWGLZYUWTAKNSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4OS.C2H3N/c21-19(24-15-6-7-17-13(12-15)9-11-26-17)18-16(8-10-22-20(18)25)23-14-4-2-1-3-5-14;1-2-3/h6-8,10,12,14H,1-5,9,11H2,(H2,21,24)(H2,22,23,25);1H3.
What are the key properties of acetonitrile;4-(cyclohexylamino)-N'-(2,3-dihydro-1-benzothiophen-5-yl)-2-oxo-1H-pyridine-3-carboximidamide?
acetonitrile;4-(cyclohexylamino)-N'-(2,3-dihydro-1-benzothiophen-5-yl)-2-oxo-1H-pyridine-3-carboximidamide has a molecular weight of 409.56 g/mol, XLogP of 4.33, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;4-(cyclohexylamino)-N'-(2,3-dihydro-1-benzothiophen-5-yl)-2-oxo-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 144713149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).