1-cyano-2-[[4-[3-(morpholine-4-carbonyl)phenyl]sulfinylphenyl]methyl]-3-pyridin-4-ylguanidine

C25H24N6O3S — CID 90013036

IUPAC1-cyano-2-[[4-[3-(morpholine-4-carbonyl)phenyl]sulfinylphenyl]methyl]-3-pyridin-4-ylguanidine
SMILESN#CN/C(=N\Cc1ccc(S(=O)c2cccc(C(=O)N3CCOCC3)c2)cc1)Nc1ccncc1
InChIInChI=1S/C25H24N6O3S/c26-18-29-25(30-21-8-10-27-11-9-21)28-17-19-4-6-22(7-5-19)35(33)23-3-1-2-20(16-23)24(32)31-12-14-34-15-13-31/h1-11,16H,12-15,17H2,(H2,27,28,29,30)
InChIKeyHUTTYNAMACJFCX-UHFFFAOYSA-N
MW488.57 g/mol
LogP2.76
Rot. Bonds6

About 1-cyano-2-[[4-[3-(morpholine-4-carbonyl)phenyl]sulfinylphenyl]methyl]-3-pyridin-4-ylguanidine

1-cyano-2-[[4-[3-(morpholine-4-carbonyl)phenyl]sulfinylphenyl]methyl]-3-pyridin-4-ylguanidine (PubChem CID 90013036) has the molecular formula C25H24N6O3S and a molecular weight of 488.57 g/mol. Its IUPAC name is 1-cyano-2-[[4-[3-(morpholine-4-carbonyl)phenyl]sulfinylphenyl]methyl]-3-pyridin-4-ylguanidine.

Molecular Properties

Compound Name1-cyano-2-[[4-[3-(morpholine-4-carbonyl)phenyl]sulfinylphenyl]methyl]-3-pyridin-4-ylguanidine
PubChem CID90013036
Molecular FormulaC25H24N6O3S
Molecular Weight488.57 g/mol
Exact Mass488.16
IUPAC Name1-cyano-2-[[4-[3-(morpholine-4-carbonyl)phenyl]sulfinylphenyl]methyl]-3-pyridin-4-ylguanidine
SMILESN#CN/C(=N\Cc1ccc(S(=O)c2cccc(C(=O)N3CCOCC3)c2)cc1)Nc1ccncc1
InChIInChI=1S/C25H24N6O3S/c26-18-29-25(30-21-8-10-27-11-9-21)28-17-19-4-6-22(7-5-19)35(33)23-3-1-2-20(16-23)24(32)31-12-14-34-15-13-31/h1-11,16H,12-15,17H2,(H2,27,28,29,30)
InChIKeyHUTTYNAMACJFCX-UHFFFAOYSA-N
XLogP2.76
TPSA119.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[8-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]octyl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 89051917
1-cyano-2-[[4-(3-fluorophenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine
CID 56929446
2-bromo-N-[3-(morpholine-4-carbonyl)phenyl]acetamide
CID 46736679
1-cyano-2-[[4-(4-ethoxycyclohexyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine
CID 140789693
1-cyano-2-[[4-[3-(propylsulfonylamino)phenyl]sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine
CID 56928678
2-[8-[amino(3-morpholin-4-ylpropyl)amino]octyl]-1-cyano-3-pyridin-4-ylguanidine
CID 150305183
N-[3-(morpholine-4-carbonyl)phenyl]-2-(4-nitrophenyl)acetamide
CID 42628397
4-(morpholin-4-ylmethyl)-N-[N-(3-propan-2-ylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50773262
[3-(hydroxyamino)phenyl]-morpholin-4-ylmethanone
CID 59690262
3-ethoxy-N-[3-(morpholine-4-carbonyl)phenyl]benzamide
CID 17205535
2-methyl-N-[3-(morpholine-4-carbonyl)phenyl]propanamide
CID 4094749
[2-[4-(morpholine-4-carbonyl)-2-pyridinyl]-4-pyridinyl]-morpholin-4-ylmethanone
CID 171623322

Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-[[4-[3-(morpholine-4-carbonyl)phenyl]sulfinylphenyl]methyl]-3-pyridin-4-ylguanidine?
The IUPAC name of 1-cyano-2-[[4-[3-(morpholine-4-carbonyl)phenyl]sulfinylphenyl]methyl]-3-pyridin-4-ylguanidine (CID 90013036) is 1-cyano-2-[[4-[3-(morpholine-4-carbonyl)phenyl]sulfinylphenyl]methyl]-3-pyridin-4-ylguanidine.
What is the SMILES notation for 1-cyano-2-[[4-[3-(morpholine-4-carbonyl)phenyl]sulfinylphenyl]methyl]-3-pyridin-4-ylguanidine?
The canonical SMILES for 1-cyano-2-[[4-[3-(morpholine-4-carbonyl)phenyl]sulfinylphenyl]methyl]-3-pyridin-4-ylguanidine is N#CN/C(=N\Cc1ccc(S(=O)c2cccc(C(=O)N3CCOCC3)c2)cc1)Nc1ccncc1.
What is the InChIKey of 1-cyano-2-[[4-[3-(morpholine-4-carbonyl)phenyl]sulfinylphenyl]methyl]-3-pyridin-4-ylguanidine?
The InChIKey is HUTTYNAMACJFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O3S/c26-18-29-25(30-21-8-10-27-11-9-21)28-17-19-4-6-22(7-5-19)35(33)23-3-1-2-20(16-23)24(32)31-12-14-34-15-13-31/h1-11,16H,12-15,17H2,(H2,27,28,29,30).
What are the key properties of 1-cyano-2-[[4-[3-(morpholine-4-carbonyl)phenyl]sulfinylphenyl]methyl]-3-pyridin-4-ylguanidine?
1-cyano-2-[[4-[3-(morpholine-4-carbonyl)phenyl]sulfinylphenyl]methyl]-3-pyridin-4-ylguanidine has a molecular weight of 488.57 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-[[4-[3-(morpholine-4-carbonyl)phenyl]sulfinylphenyl]methyl]-3-pyridin-4-ylguanidine is sourced from PubChem (CID 90013036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).