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

C27H32F2N6O3S — CID 137282226

IUPAC4-[[(1S,2S)-2-cyanocyclohexyl]amino]-N'-[2-(4,4-difluoro-1-methylcyclohexyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
SMILESCC1(N2Cc3cc(/N=C(\N)c4c(N[C@H]5CCCC[C@@H]5C#N)cc[nH]c4=O)ccc3S2(=O)=O)CCC(F)(F)CC1
InChIInChI=1S/C27H32F2N6O3S/c1-26(9-11-27(28,29)12-10-26)35-16-18-14-19(6-7-22(18)39(35,37)38)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+/m1/s1
InChIKeyPTQZGSBROCPNPO-XLIONFOSSA-N
MW558.66 g/mol
LogP4.38
Rot. Bonds5

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

4-[[(1S,2S)-2-cyanocyclohexyl]amino]-N'-[2-(4,4-difluoro-1-methylcyclohexyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide (PubChem CID 137282226) has the molecular formula C27H32F2N6O3S and a molecular weight of 558.66 g/mol. Its IUPAC name is 4-[[(1S,2S)-2-cyanocyclohexyl]amino]-N'-[2-(4,4-difluoro-1-methylcyclohexyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound Name4-[[(1S,2S)-2-cyanocyclohexyl]amino]-N'-[2-(4,4-difluoro-1-methylcyclohexyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
PubChem CID137282226
Molecular FormulaC27H32F2N6O3S
Molecular Weight558.66 g/mol
Exact Mass558.22
IUPAC Name4-[[(1S,2S)-2-cyanocyclohexyl]amino]-N'-[2-(4,4-difluoro-1-methylcyclohexyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
SMILESCC1(N2Cc3cc(/N=C(\N)c4c(N[C@H]5CCCC[C@@H]5C#N)cc[nH]c4=O)ccc3S2(=O)=O)CCC(F)(F)CC1
InChIInChI=1S/C27H32F2N6O3S/c1-26(9-11-27(28,29)12-10-26)35-16-18-14-19(6-7-22(18)39(35,37)38)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+/m1/s1
InChIKeyPTQZGSBROCPNPO-XLIONFOSSA-N
XLogP4.38
TPSA144.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.66
LogP ≤ 54.38
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2S)-2-cyanocyclohexyl]amino]-N'-[2-(4,4-difluoro-1-methylcyclohexyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide?
The IUPAC name of 4-[[(1S,2S)-2-cyanocyclohexyl]amino]-N'-[2-(4,4-difluoro-1-methylcyclohexyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide (CID 137282226) is 4-[[(1S,2S)-2-cyanocyclohexyl]amino]-N'-[2-(4,4-difluoro-1-methylcyclohexyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide.
What is the SMILES notation for 4-[[(1S,2S)-2-cyanocyclohexyl]amino]-N'-[2-(4,4-difluoro-1-methylcyclohexyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide?
The canonical SMILES for 4-[[(1S,2S)-2-cyanocyclohexyl]amino]-N'-[2-(4,4-difluoro-1-methylcyclohexyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide is CC1(N2Cc3cc(/N=C(\N)c4c(N[C@H]5CCCC[C@@H]5C#N)cc[nH]c4=O)ccc3S2(=O)=O)CCC(F)(F)CC1.
What is the InChIKey of 4-[[(1S,2S)-2-cyanocyclohexyl]amino]-N'-[2-(4,4-difluoro-1-methylcyclohexyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide?
The InChIKey is PTQZGSBROCPNPO-XLIONFOSSA-N. The full InChI is InChI=1S/C27H32F2N6O3S/c1-26(9-11-27(28,29)12-10-26)35-16-18-14-19(6-7-22(18)39(35,37)38)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+/m1/s1.
What are the key properties of 4-[[(1S,2S)-2-cyanocyclohexyl]amino]-N'-[2-(4,4-difluoro-1-methylcyclohexyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide?
4-[[(1S,2S)-2-cyanocyclohexyl]amino]-N'-[2-(4,4-difluoro-1-methylcyclohexyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide has a molecular weight of 558.66 g/mol, XLogP of 4.38, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,2S)-2-cyanocyclohexyl]amino]-N'-[2-(4,4-difluoro-1-methylcyclohexyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 137282226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).