2-[[1-(4-fluorophenyl)-4-morpholin-4-ylbutan-2-yl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide

C24H31FN6O2S — CID 72545612

IUPAC2-[[1-(4-fluorophenyl)-4-morpholin-4-ylbutan-2-yl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide
SMILESO=C(NCCCn1ccnc1)c1cnc(NC(CCN2CCOCC2)Cc2ccc(F)cc2)s1
InChIInChI=1S/C24H31FN6O2S/c25-20-4-2-19(3-5-20)16-21(6-10-30-12-14-33-15-13-30)29-24-28-17-22(34-24)23(32)27-7-1-9-31-11-8-26-18-31/h2-5,8,11,17-18,21H,1,6-7,9-10,12-16H2,(H,27,32)(H,28,29)
InChIKeyKSOZPMRKUOEFCL-UHFFFAOYSA-N
MW486.62 g/mol
LogP3.04
Rot. Bonds12

About 2-[[1-(4-fluorophenyl)-4-morpholin-4-ylbutan-2-yl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide

2-[[1-(4-fluorophenyl)-4-morpholin-4-ylbutan-2-yl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide (PubChem CID 72545612) has the molecular formula C24H31FN6O2S and a molecular weight of 486.62 g/mol. Its IUPAC name is 2-[[1-(4-fluorophenyl)-4-morpholin-4-ylbutan-2-yl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[[1-(4-fluorophenyl)-4-morpholin-4-ylbutan-2-yl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide
PubChem CID72545612
Molecular FormulaC24H31FN6O2S
Molecular Weight486.62 g/mol
Exact Mass486.22
IUPAC Name2-[[1-(4-fluorophenyl)-4-morpholin-4-ylbutan-2-yl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide
SMILESO=C(NCCCn1ccnc1)c1cnc(NC(CCN2CCOCC2)Cc2ccc(F)cc2)s1
InChIInChI=1S/C24H31FN6O2S/c25-20-4-2-19(3-5-20)16-21(6-10-30-12-14-33-15-13-30)29-24-28-17-22(34-24)23(32)27-7-1-9-31-11-8-26-18-31/h2-5,8,11,17-18,21H,1,6-7,9-10,12-16H2,(H,27,32)(H,28,29)
InChIKeyKSOZPMRKUOEFCL-UHFFFAOYSA-N
XLogP3.04
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-fluorophenyl)methyl-methylamino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide
CID 72545366
2-[[(4-fluorophenyl)methyl-(oxolan-3-yl)carbamoyl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide
CID 86764061
2-[[2-(3,6-dihydro-2H-pyridin-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide
CID 72546332
N-[(4-fluorophenyl)methyl]-N-[5-(3-imidazol-1-ylpropylcarbamoyl)-1,3-thiazol-2-yl]-2,2-dimethylmorpholine-4-carboxamide
CID 72544455
4-(imidazol-1-ylmethyl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 38103395
2-[(4-fluorophenyl)methyl-[2-(4-prop-2-enylpiperazin-1-yl)acetyl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide
CID 86763841
4-fluoro-N-(3-imidazol-1-ylpropyl)benzamide chloride
CID 53351812
2-[(2,5-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide
CID 72546097
N-[5-(3-imidazol-1-ylpropylcarbamoyl)-1,3-thiazol-2-yl]-N-(3-methylbutyl)-1,2-oxazole-5-carboxamide
CID 72547076
N-(3-imidazol-1-ylpropyl)-5-methyl-3-(2-morpholin-4-ylethoxy)-4-oxothieno[3,2-c]quinoline-2-carboxamide;methane
CID 157410626
2-[(2-methylpyrazol-3-yl)amino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-5-carboxamide
CID 117080435
N-(4-imidazol-1-ylbutyl)-6-morpholin-4-ylpyridine-3-carboxamide
CID 47073596

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-fluorophenyl)-4-morpholin-4-ylbutan-2-yl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[[1-(4-fluorophenyl)-4-morpholin-4-ylbutan-2-yl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide (CID 72545612) is 2-[[1-(4-fluorophenyl)-4-morpholin-4-ylbutan-2-yl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[[1-(4-fluorophenyl)-4-morpholin-4-ylbutan-2-yl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[[1-(4-fluorophenyl)-4-morpholin-4-ylbutan-2-yl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide is O=C(NCCCn1ccnc1)c1cnc(NC(CCN2CCOCC2)Cc2ccc(F)cc2)s1.
What is the InChIKey of 2-[[1-(4-fluorophenyl)-4-morpholin-4-ylbutan-2-yl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide?
The InChIKey is KSOZPMRKUOEFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN6O2S/c25-20-4-2-19(3-5-20)16-21(6-10-30-12-14-33-15-13-30)29-24-28-17-22(34-24)23(32)27-7-1-9-31-11-8-26-18-31/h2-5,8,11,17-18,21H,1,6-7,9-10,12-16H2,(H,27,32)(H,28,29).
What are the key properties of 2-[[1-(4-fluorophenyl)-4-morpholin-4-ylbutan-2-yl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide?
2-[[1-(4-fluorophenyl)-4-morpholin-4-ylbutan-2-yl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide has a molecular weight of 486.62 g/mol, XLogP of 3.04, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-fluorophenyl)-4-morpholin-4-ylbutan-2-yl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 72545612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).