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

C27H36N6O4S — CID 137282176

IUPAC4-[[(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
SMILESCOCC(C)(C)CN1Cc2cc(/N=C(\N)c3c(N[C@H]4CCCCCC4C#N)cc[nH]c3=O)ccc2S1(=O)=O
InChIInChI=1S/C27H36N6O4S/c1-27(2,17-37-3)16-33-15-19-13-20(9-10-23(19)38(33,35)36)31-25(29)24-22(11-12-30-26(24)34)32-21-8-6-4-5-7-18(21)14-28/h9-13,18,21H,4-8,15-17H2,1-3H3,(H2,29,31)(H2,30,32,34)/t18?,21-/m0/s1
InChIKeyZVWNMGNSZSYKQW-ZYZRXSCRSA-N
MW540.69 g/mol
LogP3.47
Rot. Bonds8

About 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

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 (PubChem CID 137282176) has the molecular formula C27H36N6O4S and a molecular weight of 540.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[(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
PubChem CID137282176
Molecular FormulaC27H36N6O4S
Molecular Weight540.69 g/mol
Exact Mass540.25
IUPAC Name4-[[(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
SMILESCOCC(C)(C)CN1Cc2cc(/N=C(\N)c3c(N[C@H]4CCCCCC4C#N)cc[nH]c3=O)ccc2S1(=O)=O
InChIInChI=1S/C27H36N6O4S/c1-27(2,17-37-3)16-33-15-19-13-20(9-10-23(19)38(33,35)36)31-25(29)24-22(11-12-30-26(24)34)32-21-8-6-4-5-7-18(21)14-28/h9-13,18,21H,4-8,15-17H2,1-3H3,(H2,29,31)(H2,30,32,34)/t18?,21-/m0/s1
InChIKeyZVWNMGNSZSYKQW-ZYZRXSCRSA-N
XLogP3.47
TPSA153.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.69
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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)-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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCC(C)(C)CN1Cc2cc(/N=C(\N)c3c(N[C@H]4CCCCCC4C#N)cc[nH]c3=O)ccc2S1(=O)=O.
What is the InChIKey of 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?
The InChIKey is ZVWNMGNSZSYKQW-ZYZRXSCRSA-N. The full InChI is InChI=1S/C27H36N6O4S/c1-27(2,17-37-3)16-33-15-19-13-20(9-10-23(19)38(33,35)36)31-25(29)24-22(11-12-30-26(24)34)32-21-8-6-4-5-7-18(21)14-28/h9-13,18,21H,4-8,15-17H2,1-3H3,(H2,29,31)(H2,30,32,34)/t18?,21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 540.69 g/mol, XLogP of 3.47, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137282176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).