4-(cyclohexylamino)-N'-[2-(2-hydroxyethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide

C21H27N5O4S — CID 137153812

IUPAC4-(cyclohexylamino)-N'-[2-(2-hydroxyethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
SMILESN/C(=N\c1ccc2c(c1)CN(CCO)S2(=O)=O)c1c(NC2CCCCC2)cc[nH]c1=O
InChIInChI=1S/C21H27N5O4S/c22-20(19-17(8-9-23-21(19)28)24-15-4-2-1-3-5-15)25-16-6-7-18-14(12-16)13-26(10-11-27)31(18,29)30/h6-9,12,15,27H,1-5,10-11,13H2,(H2,22,25)(H2,23,24,28)
InChIKeyNUWIHGYGRWWQKP-UHFFFAOYSA-N
MW445.55 g/mol
LogP1.65
Rot. Bonds6

About 4-(cyclohexylamino)-N'-[2-(2-hydroxyethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide

4-(cyclohexylamino)-N'-[2-(2-hydroxyethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide (PubChem CID 137153812) has the molecular formula C21H27N5O4S and a molecular weight of 445.55 g/mol. Its IUPAC name is 4-(cyclohexylamino)-N'-[2-(2-hydroxyethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound Name4-(cyclohexylamino)-N'-[2-(2-hydroxyethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
PubChem CID137153812
Molecular FormulaC21H27N5O4S
Molecular Weight445.55 g/mol
Exact Mass445.18
IUPAC Name4-(cyclohexylamino)-N'-[2-(2-hydroxyethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
SMILESN/C(=N\c1ccc2c(c1)CN(CCO)S2(=O)=O)c1c(NC2CCCCC2)cc[nH]c1=O
InChIInChI=1S/C21H27N5O4S/c22-20(19-17(8-9-23-21(19)28)24-15-4-2-1-3-5-15)25-16-6-7-18-14(12-16)13-26(10-11-27)31(18,29)30/h6-9,12,15,27H,1-5,10-11,13H2,(H2,22,25)(H2,23,24,28)
InChIKeyNUWIHGYGRWWQKP-UHFFFAOYSA-N
XLogP1.65
TPSA140.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 51.65
H-Bond Donors ≤ 54
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

4-(cyclohexylamino)-2-oxo-N'-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)-1H-pyridine-3-carboximidamide
CID 137174031
4-[[(1S)-2-cyanocycloheptyl]amino]-N'-[2-(3-methoxy-2,2-dimethylpropyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
CID 137282176
4-(cyclohexylamino)-N'-[2-(2-methylpropyl)-1,3-dihydroisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile
CID 144713176
N'-[4-(aminomethyl)phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide
CID 137282187
4-(cyclopentylamino)-2-oxo-N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-1H-pyridine-3-carboximidamide
CID 137031108
4-(cyclohexylamino)-N'-[2-(cyclopropylmethyl)-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile
CID 144713144
tert-butyl 3-[5-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]-1,3-dihydroisoindol-2-yl]propanoate
CID 137281919
4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]-N-(2-hydroxyethyl)-2-methylbenzamide
CID 137282068
4-(cyclohexylamino)-2-oxo-N'-[4-(2,2,2-trifluoroethyl)phenyl]-1H-pyridine-3-carboximidamide
CID 137152937
acetonitrile;4-(cyclohexylamino)-N'-(2,3-dihydro-1-benzothiophen-5-yl)-2-oxo-1H-pyridine-3-carboximidamide
CID 144713149
4-(cyclohexylamino)-N'-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
CID 137282110
4-amino-N'-[2-(4-hydroxy-2-methylbutan-2-yl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
CID 137282136

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylamino)-N'-[2-(2-hydroxyethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide?
The IUPAC name of 4-(cyclohexylamino)-N'-[2-(2-hydroxyethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide (CID 137153812) is 4-(cyclohexylamino)-N'-[2-(2-hydroxyethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide.
What is the SMILES notation for 4-(cyclohexylamino)-N'-[2-(2-hydroxyethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide?
The canonical SMILES for 4-(cyclohexylamino)-N'-[2-(2-hydroxyethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide is N/C(=N\c1ccc2c(c1)CN(CCO)S2(=O)=O)c1c(NC2CCCCC2)cc[nH]c1=O.
What is the InChIKey of 4-(cyclohexylamino)-N'-[2-(2-hydroxyethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide?
The InChIKey is NUWIHGYGRWWQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O4S/c22-20(19-17(8-9-23-21(19)28)24-15-4-2-1-3-5-15)25-16-6-7-18-14(12-16)13-26(10-11-27)31(18,29)30/h6-9,12,15,27H,1-5,10-11,13H2,(H2,22,25)(H2,23,24,28).
What are the key properties of 4-(cyclohexylamino)-N'-[2-(2-hydroxyethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide?
4-(cyclohexylamino)-N'-[2-(2-hydroxyethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide has a molecular weight of 445.55 g/mol, XLogP of 1.65, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylamino)-N'-[2-(2-hydroxyethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 137153812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).