N-[(1Z,3E)-4-[6-[(2-chlorophenyl)sulfanylamino]-5-fluoro-2-methoxy-3-pyridinyl]-2-(methyliminomethyl)buta-1,3-dienyl]-N'-cyclohexylmethanimidamide

C25H29ClFN5OS — CID 170329706

IUPACN-[(1Z,3E)-4-[6-[(2-chlorophenyl)sulfanylamino]-5-fluoro-2-methoxy-3-pyridinyl]-2-(methyliminomethyl)buta-1,3-dienyl]-N'-cyclohexylmethanimidamide
SMILESC/N=C/C(=C\N/C=N/C1CCCCC1)/C=C/c1cc(F)c(NSc2ccccc2Cl)nc1OC
InChIInChI=1S/C25H29ClFN5OS/c1-28-15-18(16-29-17-30-20-8-4-3-5-9-20)12-13-19-14-22(27)24(31-25(19)33-2)32-34-23-11-7-6-10-21(23)26/h6-7,10-17,20H,3-5,8-9H2,1-2H3,(H,29,30)(H,31,32)/b13-12+,18-16-,28-15+
InChIKeyOAYVHGCLFCZPRW-NEAWGODASA-N
MW502.06 g/mol
LogP6.55
Rot. Bonds10

About N-[(1Z,3E)-4-[6-[(2-chlorophenyl)sulfanylamino]-5-fluoro-2-methoxy-3-pyridinyl]-2-(methyliminomethyl)buta-1,3-dienyl]-N'-cyclohexylmethanimidamide

N-[(1Z,3E)-4-[6-[(2-chlorophenyl)sulfanylamino]-5-fluoro-2-methoxy-3-pyridinyl]-2-(methyliminomethyl)buta-1,3-dienyl]-N'-cyclohexylmethanimidamide (PubChem CID 170329706) has the molecular formula C25H29ClFN5OS and a molecular weight of 502.06 g/mol. Its IUPAC name is N-[(1Z,3E)-4-[6-[(2-chlorophenyl)sulfanylamino]-5-fluoro-2-methoxy-3-pyridinyl]-2-(methyliminomethyl)buta-1,3-dienyl]-N'-cyclohexylmethanimidamide.

Molecular Properties

Compound NameN-[(1Z,3E)-4-[6-[(2-chlorophenyl)sulfanylamino]-5-fluoro-2-methoxy-3-pyridinyl]-2-(methyliminomethyl)buta-1,3-dienyl]-N'-cyclohexylmethanimidamide
PubChem CID170329706
Molecular FormulaC25H29ClFN5OS
Molecular Weight502.06 g/mol
Exact Mass501.18
IUPAC NameN-[(1Z,3E)-4-[6-[(2-chlorophenyl)sulfanylamino]-5-fluoro-2-methoxy-3-pyridinyl]-2-(methyliminomethyl)buta-1,3-dienyl]-N'-cyclohexylmethanimidamide
SMILESC/N=C/C(=C\N/C=N/C1CCCCC1)/C=C/c1cc(F)c(NSc2ccccc2Cl)nc1OC
InChIInChI=1S/C25H29ClFN5OS/c1-28-15-18(16-29-17-30-20-8-4-3-5-9-20)12-13-19-14-22(27)24(31-25(19)33-2)32-34-23-11-7-6-10-21(23)26/h6-7,10-17,20H,3-5,8-9H2,1-2H3,(H,29,30)(H,31,32)/b13-12+,18-16-,28-15+
InChIKeyOAYVHGCLFCZPRW-NEAWGODASA-N
XLogP6.55
TPSA70.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.06
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1Z,3E)-4-[6-[(2-chlorophenyl)sulfanylamino]-5-fluoro-2-methoxy-3-pyridinyl]-2-(methyliminomethyl)buta-1,3-dienyl]-N'-cyclohexylmethanimidamide?
The IUPAC name of N-[(1Z,3E)-4-[6-[(2-chlorophenyl)sulfanylamino]-5-fluoro-2-methoxy-3-pyridinyl]-2-(methyliminomethyl)buta-1,3-dienyl]-N'-cyclohexylmethanimidamide (CID 170329706) is N-[(1Z,3E)-4-[6-[(2-chlorophenyl)sulfanylamino]-5-fluoro-2-methoxy-3-pyridinyl]-2-(methyliminomethyl)buta-1,3-dienyl]-N'-cyclohexylmethanimidamide.
What is the SMILES notation for N-[(1Z,3E)-4-[6-[(2-chlorophenyl)sulfanylamino]-5-fluoro-2-methoxy-3-pyridinyl]-2-(methyliminomethyl)buta-1,3-dienyl]-N'-cyclohexylmethanimidamide?
The canonical SMILES for N-[(1Z,3E)-4-[6-[(2-chlorophenyl)sulfanylamino]-5-fluoro-2-methoxy-3-pyridinyl]-2-(methyliminomethyl)buta-1,3-dienyl]-N'-cyclohexylmethanimidamide is C/N=C/C(=C\N/C=N/C1CCCCC1)/C=C/c1cc(F)c(NSc2ccccc2Cl)nc1OC.
What is the InChIKey of N-[(1Z,3E)-4-[6-[(2-chlorophenyl)sulfanylamino]-5-fluoro-2-methoxy-3-pyridinyl]-2-(methyliminomethyl)buta-1,3-dienyl]-N'-cyclohexylmethanimidamide?
The InChIKey is OAYVHGCLFCZPRW-NEAWGODASA-N. The full InChI is InChI=1S/C25H29ClFN5OS/c1-28-15-18(16-29-17-30-20-8-4-3-5-9-20)12-13-19-14-22(27)24(31-25(19)33-2)32-34-23-11-7-6-10-21(23)26/h6-7,10-17,20H,3-5,8-9H2,1-2H3,(H,29,30)(H,31,32)/b13-12+,18-16-,28-15+.
What are the key properties of N-[(1Z,3E)-4-[6-[(2-chlorophenyl)sulfanylamino]-5-fluoro-2-methoxy-3-pyridinyl]-2-(methyliminomethyl)buta-1,3-dienyl]-N'-cyclohexylmethanimidamide?
N-[(1Z,3E)-4-[6-[(2-chlorophenyl)sulfanylamino]-5-fluoro-2-methoxy-3-pyridinyl]-2-(methyliminomethyl)buta-1,3-dienyl]-N'-cyclohexylmethanimidamide has a molecular weight of 502.06 g/mol, XLogP of 6.55, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z,3E)-4-[6-[(2-chlorophenyl)sulfanylamino]-5-fluoro-2-methoxy-3-pyridinyl]-2-(methyliminomethyl)buta-1,3-dienyl]-N'-cyclohexylmethanimidamide is sourced from PubChem (CID 170329706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).