N-(4-morpholin-4-ylphenyl)-4-[3-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]-1,3-thiazole-2-carboxamide

C31H31N5O4S — CID 25165292

IUPACN-(4-morpholin-4-ylphenyl)-4-[3-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]-1,3-thiazole-2-carboxamide
SMILESO=C(Nc1ccc(N2CCOCC2)cc1)c1cccc(-c2csc(C(=O)Nc3ccc(N4CCOCC4)cc3)n2)c1
InChIInChI=1S/C31H31N5O4S/c37-29(32-24-4-8-26(9-5-24)35-12-16-39-17-13-35)23-3-1-2-22(20-23)28-21-41-31(34-28)30(38)33-25-6-10-27(11-7-25)36-14-18-40-19-15-36/h1-11,20-21H,12-19H2,(H,32,37)(H,33,38)
InChIKeyJRHAEGBZWIIEPK-UHFFFAOYSA-N
MW569.69 g/mol
LogP4.99
Rot. Bonds7

About N-(4-morpholin-4-ylphenyl)-4-[3-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]-1,3-thiazole-2-carboxamide

N-(4-morpholin-4-ylphenyl)-4-[3-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]-1,3-thiazole-2-carboxamide (PubChem CID 25165292) has the molecular formula C31H31N5O4S and a molecular weight of 569.69 g/mol. Its IUPAC name is N-(4-morpholin-4-ylphenyl)-4-[3-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-morpholin-4-ylphenyl)-4-[3-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]-1,3-thiazole-2-carboxamide
PubChem CID25165292
Molecular FormulaC31H31N5O4S
Molecular Weight569.69 g/mol
Exact Mass569.21
IUPAC NameN-(4-morpholin-4-ylphenyl)-4-[3-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]-1,3-thiazole-2-carboxamide
SMILESO=C(Nc1ccc(N2CCOCC2)cc1)c1cccc(-c2csc(C(=O)Nc3ccc(N4CCOCC4)cc3)n2)c1
InChIInChI=1S/C31H31N5O4S/c37-29(32-24-4-8-26(9-5-24)35-12-16-39-17-13-35)23-3-1-2-22(20-23)28-21-41-31(34-28)30(38)33-25-6-10-27(11-7-25)36-14-18-40-19-15-36/h1-11,20-21H,12-19H2,(H,32,37)(H,33,38)
InChIKeyJRHAEGBZWIIEPK-UHFFFAOYSA-N
XLogP4.99
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.69
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(4-morpholin-4-ylphenyl)-4-[3-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]-1,3-thiazole-2-carboxamide?
The IUPAC name of N-(4-morpholin-4-ylphenyl)-4-[3-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]-1,3-thiazole-2-carboxamide (CID 25165292) is N-(4-morpholin-4-ylphenyl)-4-[3-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-(4-morpholin-4-ylphenyl)-4-[3-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-(4-morpholin-4-ylphenyl)-4-[3-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]-1,3-thiazole-2-carboxamide is O=C(Nc1ccc(N2CCOCC2)cc1)c1cccc(-c2csc(C(=O)Nc3ccc(N4CCOCC4)cc3)n2)c1.
What is the InChIKey of N-(4-morpholin-4-ylphenyl)-4-[3-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]-1,3-thiazole-2-carboxamide?
The InChIKey is JRHAEGBZWIIEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O4S/c37-29(32-24-4-8-26(9-5-24)35-12-16-39-17-13-35)23-3-1-2-22(20-23)28-21-41-31(34-28)30(38)33-25-6-10-27(11-7-25)36-14-18-40-19-15-36/h1-11,20-21H,12-19H2,(H,32,37)(H,33,38).
What are the key properties of N-(4-morpholin-4-ylphenyl)-4-[3-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]-1,3-thiazole-2-carboxamide?
N-(4-morpholin-4-ylphenyl)-4-[3-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]-1,3-thiazole-2-carboxamide has a molecular weight of 569.69 g/mol, XLogP of 4.99, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-morpholin-4-ylphenyl)-4-[3-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 25165292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).