(3Z)-1-(4-chlorophenyl)-3-[1-hydroxy-3-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoylamino]-4-pyridinylidene]urea

C24H23ClN6O5 — CID 11504438

IUPAC(3Z)-1-(4-chlorophenyl)-3-[1-hydroxy-3-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoylamino]-4-pyridinylidene]urea
SMILESCc1cc(NC(=O)Nc2cn(O)cc/c2=N/C(=O)Nc2ccc(Cl)cc2)ccc1N1CCOCC1=O
InChIInChI=1S/C24H23ClN6O5/c1-15-12-18(6-7-21(15)31-10-11-36-14-22(31)32)27-24(34)29-20-13-30(35)9-8-19(20)28-23(33)26-17-4-2-16(25)3-5-17/h2-9,12-13,35H,10-11,14H2,1H3,(H,26,33)(H2,27,29,34)/b28-19-
InChIKeyATBUZBYKVJBPCM-USHMODERSA-N
MW510.94 g/mol
LogP3.83
Rot. Bonds4

About (3Z)-1-(4-chlorophenyl)-3-[1-hydroxy-3-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoylamino]-4-pyridinylidene]urea

(3Z)-1-(4-chlorophenyl)-3-[1-hydroxy-3-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoylamino]-4-pyridinylidene]urea (PubChem CID 11504438) has the molecular formula C24H23ClN6O5 and a molecular weight of 510.94 g/mol. Its IUPAC name is (3Z)-1-(4-chlorophenyl)-3-[1-hydroxy-3-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoylamino]-4-pyridinylidene]urea.

Molecular Properties

Compound Name(3Z)-1-(4-chlorophenyl)-3-[1-hydroxy-3-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoylamino]-4-pyridinylidene]urea
PubChem CID11504438
Molecular FormulaC24H23ClN6O5
Molecular Weight510.94 g/mol
Exact Mass510.14
IUPAC Name(3Z)-1-(4-chlorophenyl)-3-[1-hydroxy-3-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoylamino]-4-pyridinylidene]urea
SMILESCc1cc(NC(=O)Nc2cn(O)cc/c2=N/C(=O)Nc2ccc(Cl)cc2)ccc1N1CCOCC1=O
InChIInChI=1S/C24H23ClN6O5/c1-15-12-18(6-7-21(15)31-10-11-36-14-22(31)32)27-24(34)29-20-13-30(35)9-8-19(20)28-23(33)26-17-4-2-16(25)3-5-17/h2-9,12-13,35H,10-11,14H2,1H3,(H,26,33)(H2,27,29,34)/b28-19-
InChIKeyATBUZBYKVJBPCM-USHMODERSA-N
XLogP3.83
TPSA137.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.94
LogP ≤ 53.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-1-(4-chlorophenyl)-3-[1-hydroxy-3-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoylamino]-4-pyridinylidene]urea?
The IUPAC name of (3Z)-1-(4-chlorophenyl)-3-[1-hydroxy-3-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoylamino]-4-pyridinylidene]urea (CID 11504438) is (3Z)-1-(4-chlorophenyl)-3-[1-hydroxy-3-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoylamino]-4-pyridinylidene]urea.
What is the SMILES notation for (3Z)-1-(4-chlorophenyl)-3-[1-hydroxy-3-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoylamino]-4-pyridinylidene]urea?
The canonical SMILES for (3Z)-1-(4-chlorophenyl)-3-[1-hydroxy-3-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoylamino]-4-pyridinylidene]urea is Cc1cc(NC(=O)Nc2cn(O)cc/c2=N/C(=O)Nc2ccc(Cl)cc2)ccc1N1CCOCC1=O.
What is the InChIKey of (3Z)-1-(4-chlorophenyl)-3-[1-hydroxy-3-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoylamino]-4-pyridinylidene]urea?
The InChIKey is ATBUZBYKVJBPCM-USHMODERSA-N. The full InChI is InChI=1S/C24H23ClN6O5/c1-15-12-18(6-7-21(15)31-10-11-36-14-22(31)32)27-24(34)29-20-13-30(35)9-8-19(20)28-23(33)26-17-4-2-16(25)3-5-17/h2-9,12-13,35H,10-11,14H2,1H3,(H,26,33)(H2,27,29,34)/b28-19-.
What are the key properties of (3Z)-1-(4-chlorophenyl)-3-[1-hydroxy-3-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoylamino]-4-pyridinylidene]urea?
(3Z)-1-(4-chlorophenyl)-3-[1-hydroxy-3-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoylamino]-4-pyridinylidene]urea has a molecular weight of 510.94 g/mol, XLogP of 3.83, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-(4-chlorophenyl)-3-[1-hydroxy-3-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoylamino]-4-pyridinylidene]urea is sourced from PubChem (CID 11504438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).