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

C26H33F2N5O2S — CID 137282227

IUPAC4-(cyclohexylamino)-N'-[2-(4,4-difluoro-1-methylcyclohexyl)-1-oxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
SMILESCC1(N2Cc3cc(/N=C(\N)c4c(NC5CCCCC5)cc[nH]c4=O)ccc3S2=O)CCC(F)(F)CC1
InChIInChI=1S/C26H33F2N5O2S/c1-25(10-12-26(27,28)13-11-25)33-16-17-15-19(7-8-21(17)36(33)35)32-23(29)22-20(9-14-30-24(22)34)31-18-5-3-2-4-6-18/h7-9,14-15,18H,2-6,10-13,16H2,1H3,(H2,29,32)(H2,30,31,34)
InChIKeyVUICBPKFEKDRLR-UHFFFAOYSA-N
MW517.65 g/mol
LogP4.96
Rot. Bonds5

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

4-(cyclohexylamino)-N'-[2-(4,4-difluoro-1-methylcyclohexyl)-1-oxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide (PubChem CID 137282227) has the molecular formula C26H33F2N5O2S and a molecular weight of 517.65 g/mol. Its IUPAC name is 4-(cyclohexylamino)-N'-[2-(4,4-difluoro-1-methylcyclohexyl)-1-oxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound Name4-(cyclohexylamino)-N'-[2-(4,4-difluoro-1-methylcyclohexyl)-1-oxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
PubChem CID137282227
Molecular FormulaC26H33F2N5O2S
Molecular Weight517.65 g/mol
Exact Mass517.23
IUPAC Name4-(cyclohexylamino)-N'-[2-(4,4-difluoro-1-methylcyclohexyl)-1-oxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
SMILESCC1(N2Cc3cc(/N=C(\N)c4c(NC5CCCCC5)cc[nH]c4=O)ccc3S2=O)CCC(F)(F)CC1
InChIInChI=1S/C26H33F2N5O2S/c1-25(10-12-26(27,28)13-11-25)33-16-17-15-19(7-8-21(17)36(33)35)32-23(29)22-20(9-14-30-24(22)34)31-18-5-3-2-4-6-18/h7-9,14-15,18H,2-6,10-13,16H2,1H3,(H2,29,32)(H2,30,31,34)
InChIKeyVUICBPKFEKDRLR-UHFFFAOYSA-N
XLogP4.96
TPSA103.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.65
LogP ≤ 54.96
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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Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylamino)-N'-[2-(4,4-difluoro-1-methylcyclohexyl)-1-oxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide?
The IUPAC name of 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) is 4-(cyclohexylamino)-N'-[2-(4,4-difluoro-1-methylcyclohexyl)-1-oxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide.
What is the SMILES notation for 4-(cyclohexylamino)-N'-[2-(4,4-difluoro-1-methylcyclohexyl)-1-oxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide?
The canonical SMILES for 4-(cyclohexylamino)-N'-[2-(4,4-difluoro-1-methylcyclohexyl)-1-oxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide is CC1(N2Cc3cc(/N=C(\N)c4c(NC5CCCCC5)cc[nH]c4=O)ccc3S2=O)CCC(F)(F)CC1.
What is the InChIKey of 4-(cyclohexylamino)-N'-[2-(4,4-difluoro-1-methylcyclohexyl)-1-oxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide?
The InChIKey is VUICBPKFEKDRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F2N5O2S/c1-25(10-12-26(27,28)13-11-25)33-16-17-15-19(7-8-21(17)36(33)35)32-23(29)22-20(9-14-30-24(22)34)31-18-5-3-2-4-6-18/h7-9,14-15,18H,2-6,10-13,16H2,1H3,(H2,29,32)(H2,30,31,34).
What are the key properties of 4-(cyclohexylamino)-N'-[2-(4,4-difluoro-1-methylcyclohexyl)-1-oxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide?
4-(cyclohexylamino)-N'-[2-(4,4-difluoro-1-methylcyclohexyl)-1-oxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide has a molecular weight of 517.65 g/mol, XLogP of 4.96, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylamino)-N'-[2-(4,4-difluoro-1-methylcyclohexyl)-1-oxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 137282227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).