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

C27H32F2N6O2S — CID 144713074

IUPAC4-[[(1S)-2-cyanocyclohexyl]amino]-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(N[C@H]5CCCCC5C#N)cc[nH]c4=O)ccc3S2=O)CCC(F)(F)CC1
InChIInChI=1S/C27H32F2N6O2S/c1-26(9-11-27(28,29)12-10-26)35-16-18-14-19(6-7-22(18)38(35)37)33-24(31)23-21(8-13-32-25(23)36)34-20-5-3-2-4-17(20)15-30/h6-8,13-14,17,20H,2-5,9-12,16H2,1H3,(H2,31,33)(H2,32,34,36)/t17?,20-,38?/m0/s1
InChIKeyRHTFGUJSWVGEGO-HTBVSNRVSA-N
MW542.66 g/mol
LogP4.71
Rot. Bonds5

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

4-[[(1S)-2-cyanocyclohexyl]amino]-N'-[2-(4,4-difluoro-1-methylcyclohexyl)-1-oxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide (PubChem CID 144713074) has the molecular formula C27H32F2N6O2S and a molecular weight of 542.66 g/mol. Its IUPAC name is 4-[[(1S)-2-cyanocyclohexyl]amino]-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-[[(1S)-2-cyanocyclohexyl]amino]-N'-[2-(4,4-difluoro-1-methylcyclohexyl)-1-oxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
PubChem CID144713074
Molecular FormulaC27H32F2N6O2S
Molecular Weight542.66 g/mol
Exact Mass542.23
IUPAC Name4-[[(1S)-2-cyanocyclohexyl]amino]-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(N[C@H]5CCCCC5C#N)cc[nH]c4=O)ccc3S2=O)CCC(F)(F)CC1
InChIInChI=1S/C27H32F2N6O2S/c1-26(9-11-27(28,29)12-10-26)35-16-18-14-19(6-7-22(18)38(35)37)33-24(31)23-21(8-13-32-25(23)36)34-20-5-3-2-4-17(20)15-30/h6-8,13-14,17,20H,2-5,9-12,16H2,1H3,(H2,31,33)(H2,32,34,36)/t17?,20-,38?/m0/s1
InChIKeyRHTFGUJSWVGEGO-HTBVSNRVSA-N
XLogP4.71
TPSA127.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.66
LogP ≤ 54.71
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'}

Analyze 4-[[(1S)-2-cyanocyclohexyl]amino]-N'-[2-(4,4-difluoro-1-methylcyclohexyl)-1-oxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-2-cyanocyclohexyl]amino]-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-[[(1S)-2-cyanocyclohexyl]amino]-N'-[2-(4,4-difluoro-1-methylcyclohexyl)-1-oxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide (CID 144713074) is 4-[[(1S)-2-cyanocyclohexyl]amino]-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-[[(1S)-2-cyanocyclohexyl]amino]-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-[[(1S)-2-cyanocyclohexyl]amino]-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(N[C@H]5CCCCC5C#N)cc[nH]c4=O)ccc3S2=O)CCC(F)(F)CC1.
What is the InChIKey of 4-[[(1S)-2-cyanocyclohexyl]amino]-N'-[2-(4,4-difluoro-1-methylcyclohexyl)-1-oxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide?
The InChIKey is RHTFGUJSWVGEGO-HTBVSNRVSA-N. The full InChI is InChI=1S/C27H32F2N6O2S/c1-26(9-11-27(28,29)12-10-26)35-16-18-14-19(6-7-22(18)38(35)37)33-24(31)23-21(8-13-32-25(23)36)34-20-5-3-2-4-17(20)15-30/h6-8,13-14,17,20H,2-5,9-12,16H2,1H3,(H2,31,33)(H2,32,34,36)/t17?,20-,38?/m0/s1.
What are the key properties of 4-[[(1S)-2-cyanocyclohexyl]amino]-N'-[2-(4,4-difluoro-1-methylcyclohexyl)-1-oxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide?
4-[[(1S)-2-cyanocyclohexyl]amino]-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 542.66 g/mol, XLogP of 4.71, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-2-cyanocyclohexyl]amino]-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 144713074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).