1-[1-[4-[hydroxy(1,3-thiazol-5-yl)methyl]cyclohexyl]azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one

C25H31N5O2S — CID 58562729

IUPAC1-[1-[4-[hydroxy(1,3-thiazol-5-yl)methyl]cyclohexyl]azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one
SMILESCc1ccc2ncnc(NCC(=O)CC3CN(C4CCC(C(O)c5cncs5)CC4)C3)c2c1
InChIInChI=1S/C25H31N5O2S/c1-16-2-7-22-21(8-16)25(29-14-28-22)27-10-20(31)9-17-12-30(13-17)19-5-3-18(4-6-19)24(32)23-11-26-15-33-23/h2,7-8,11,14-15,17-19,24,32H,3-6,9-10,12-13H2,1H3,(H,27,28,29)
InChIKeyXUZMJRHKOZQBSR-UHFFFAOYSA-N
MW465.62 g/mol
LogP3.99
Rot. Bonds8

About 1-[1-[4-[hydroxy(1,3-thiazol-5-yl)methyl]cyclohexyl]azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one

1-[1-[4-[hydroxy(1,3-thiazol-5-yl)methyl]cyclohexyl]azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one (PubChem CID 58562729) has the molecular formula C25H31N5O2S and a molecular weight of 465.62 g/mol. Its IUPAC name is 1-[1-[4-[hydroxy(1,3-thiazol-5-yl)methyl]cyclohexyl]azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one.

Molecular Properties

Compound Name1-[1-[4-[hydroxy(1,3-thiazol-5-yl)methyl]cyclohexyl]azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one
PubChem CID58562729
Molecular FormulaC25H31N5O2S
Molecular Weight465.62 g/mol
Exact Mass465.22
IUPAC Name1-[1-[4-[hydroxy(1,3-thiazol-5-yl)methyl]cyclohexyl]azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one
SMILESCc1ccc2ncnc(NCC(=O)CC3CN(C4CCC(C(O)c5cncs5)CC4)C3)c2c1
InChIInChI=1S/C25H31N5O2S/c1-16-2-7-22-21(8-16)25(29-14-28-22)27-10-20(31)9-17-12-30(13-17)19-5-3-18(4-6-19)24(32)23-11-26-15-33-23/h2,7-8,11,14-15,17-19,24,32H,3-6,9-10,12-13H2,1H3,(H,27,28,29)
InChIKeyXUZMJRHKOZQBSR-UHFFFAOYSA-N
XLogP3.99
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[1-[4-[hydroxy(1,3-thiazol-5-yl)methyl]cyclohexyl]azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one with MolForge

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Related Compounds

1-(1-cyclohexylazetidin-3-yl)-3-[(6-methylquinazolin-4-yl)amino]propan-2-one
CID 58562541
1-[1-[4-hydroxy-4-(1-hydroxyethyl)cyclohexyl]azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one
CID 159012119
N-[1-[4-[hydroxy(1,3-thiazol-5-yl)methyl]cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
CID 54769074
1-[1-[4-hydroxy-4-(1-hydroxy-2-methylprop-2-enyl)cyclohexyl]azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one
CID 159012121
1-[1-[4-(1-hydroxybutyl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one
CID 58562880
N-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[(6-methylquinazolin-4-yl)amino]acetamide
CID 58562914
1-[1-(4-hydroxycyclohexyl)azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one
CID 58562566
1-[1-(4-prop-1-en-2-ylcyclohexyl)azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one
CID 58562511
1-[1-[4-(3-hydroxypentan-3-yl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one
CID 58562570
1-[4-[3-[3-[[6-(1,1-difluoroethyl)quinazolin-4-yl]amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]pyridin-2-one
CID 58562642
1-methyl-5-[4-[3-[2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propyl]azetidin-1-yl]cyclohexyl]pyrrolidin-2-one
CID 58562711
1-[1-(1-deuterio-4-propan-2-ylcyclohexyl)azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one;ethyl 2-[4-[3-[3-[(6-methylquinazolin-4-yl)amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]acetate;1-[1-[4-(2-methoxyethyl)cyclohexyl]azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one;1-[1-[4-(1-methoxypropyl)cyclohexyl]azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one;bis(1-[1-(4-methylcyclohexyl)azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one)
CID 158253953

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[hydroxy(1,3-thiazol-5-yl)methyl]cyclohexyl]azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one?
The IUPAC name of 1-[1-[4-[hydroxy(1,3-thiazol-5-yl)methyl]cyclohexyl]azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one (CID 58562729) is 1-[1-[4-[hydroxy(1,3-thiazol-5-yl)methyl]cyclohexyl]azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one.
What is the SMILES notation for 1-[1-[4-[hydroxy(1,3-thiazol-5-yl)methyl]cyclohexyl]azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one?
The canonical SMILES for 1-[1-[4-[hydroxy(1,3-thiazol-5-yl)methyl]cyclohexyl]azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one is Cc1ccc2ncnc(NCC(=O)CC3CN(C4CCC(C(O)c5cncs5)CC4)C3)c2c1.
What is the InChIKey of 1-[1-[4-[hydroxy(1,3-thiazol-5-yl)methyl]cyclohexyl]azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one?
The InChIKey is XUZMJRHKOZQBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2S/c1-16-2-7-22-21(8-16)25(29-14-28-22)27-10-20(31)9-17-12-30(13-17)19-5-3-18(4-6-19)24(32)23-11-26-15-33-23/h2,7-8,11,14-15,17-19,24,32H,3-6,9-10,12-13H2,1H3,(H,27,28,29).
What are the key properties of 1-[1-[4-[hydroxy(1,3-thiazol-5-yl)methyl]cyclohexyl]azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one?
1-[1-[4-[hydroxy(1,3-thiazol-5-yl)methyl]cyclohexyl]azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one has a molecular weight of 465.62 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-[hydroxy(1,3-thiazol-5-yl)methyl]cyclohexyl]azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one is sourced from PubChem (CID 58562729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).