4-[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl]-N-(3-morpholin-4-ylpropyl)benzamide

C29H27Cl2N3O2S — CID 141362409

IUPAC4-[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl]-N-(3-morpholin-4-ylpropyl)benzamide
SMILESO=C(NCCCN1CCOCC1)c1ccc(-c2ccc(-c3nc(-c4ccc(Cl)c(Cl)c4)cs3)cc2)cc1
InChIInChI=1S/C29H27Cl2N3O2S/c30-25-11-10-24(18-26(25)31)27-19-37-29(33-27)23-8-4-21(5-9-23)20-2-6-22(7-3-20)28(35)32-12-1-13-34-14-16-36-17-15-34/h2-11,18-19H,1,12-17H2,(H,32,35)
InChIKeyOXNKBDXRANKJAW-UHFFFAOYSA-N
MW552.53 g/mol
LogP6.90
Rot. Bonds8

About 4-[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl]-N-(3-morpholin-4-ylpropyl)benzamide

4-[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl]-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 141362409) has the molecular formula C29H27Cl2N3O2S and a molecular weight of 552.53 g/mol. Its IUPAC name is 4-[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl]-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

Compound Name4-[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl]-N-(3-morpholin-4-ylpropyl)benzamide
PubChem CID141362409
Molecular FormulaC29H27Cl2N3O2S
Molecular Weight552.53 g/mol
Exact Mass551.12
IUPAC Name4-[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl]-N-(3-morpholin-4-ylpropyl)benzamide
SMILESO=C(NCCCN1CCOCC1)c1ccc(-c2ccc(-c3nc(-c4ccc(Cl)c(Cl)c4)cs3)cc2)cc1
InChIInChI=1S/C29H27Cl2N3O2S/c30-25-11-10-24(18-26(25)31)27-19-37-29(33-27)23-8-4-21(5-9-23)20-2-6-22(7-3-20)28(35)32-12-1-13-34-14-16-36-17-15-34/h2-11,18-19H,1,12-17H2,(H,32,35)
InChIKeyOXNKBDXRANKJAW-UHFFFAOYSA-N
XLogP6.90
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.53
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,4-dichloro-N-(3-morpholin-4-ylpropyl)benzamide
CID 3328171
1-N,4-N-bis(3-morpholin-4-ylpropyl)benzene-1,4-dicarboxamide;hydrochloride
CID 54609927
4-(chloromethyl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 43168028
3,4-dichloro-N-[3-[4-[3-[(3,4-dichlorobenzoyl)amino]propyl]piperazin-1-yl]propyl]benzamide
CID 3672547
2-chloro-N-(3-morpholin-4-ylpropyl)-1,3-benzoxazole-5-carboxamide
CID 100786873
3,4-dichloro-N-[2-[[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide
CID 110971701
4-bromo-N-(3-morpholin-4-ylpropyl)benzamide
CID 2298646
N-(3-morpholin-4-ylpropyl)-4-(5-naphthalen-1-yl-1H-pyrazol-3-yl)benzamide
CID 42691502
N-(2-morpholin-4-ylethyl)-2-phenyl-1,3-thiazole-4-carboxamide
CID 51253349
2-N,5-N-bis(3-morpholin-4-ylpropyl)pyridine-2,5-dicarboxamide
CID 4595283
4-(methylamino)-N-(3-morpholin-4-ylpropyl)benzamide
CID 62167538
5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-[(2-methylpyrazol-3-yl)methylcarbamoyl]phenyl]benzoic acid
CID 71534656

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl]-N-(3-morpholin-4-ylpropyl)benzamide?
The IUPAC name of 4-[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl]-N-(3-morpholin-4-ylpropyl)benzamide (CID 141362409) is 4-[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl]-N-(3-morpholin-4-ylpropyl)benzamide.
What is the SMILES notation for 4-[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl]-N-(3-morpholin-4-ylpropyl)benzamide?
The canonical SMILES for 4-[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl]-N-(3-morpholin-4-ylpropyl)benzamide is O=C(NCCCN1CCOCC1)c1ccc(-c2ccc(-c3nc(-c4ccc(Cl)c(Cl)c4)cs3)cc2)cc1.
What is the InChIKey of 4-[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl]-N-(3-morpholin-4-ylpropyl)benzamide?
The InChIKey is OXNKBDXRANKJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Cl2N3O2S/c30-25-11-10-24(18-26(25)31)27-19-37-29(33-27)23-8-4-21(5-9-23)20-2-6-22(7-3-20)28(35)32-12-1-13-34-14-16-36-17-15-34/h2-11,18-19H,1,12-17H2,(H,32,35).
What are the key properties of 4-[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl]-N-(3-morpholin-4-ylpropyl)benzamide?
4-[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl]-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 552.53 g/mol, XLogP of 6.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl]-N-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 141362409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).