N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide

C24H24N4O3S — CID 55857023

IUPACN-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
SMILESCc1nc(-c2cccc(NC(=O)CCn3cnc4sc5c(c4c3=O)CCCC5)c2)oc1C
InChIInChI=1S/C24H24N4O3S/c1-14-15(2)31-22(26-14)16-6-5-7-17(12-16)27-20(29)10-11-28-13-25-23-21(24(28)30)18-8-3-4-9-19(18)32-23/h5-7,12-13H,3-4,8-11H2,1-2H3,(H,27,29)
InChIKeyDXHGIZUPDADGDN-UHFFFAOYSA-N
MW448.55 g/mol
LogP4.64
Rot. Bonds5

About N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide

N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide (PubChem CID 55857023) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide.

Molecular Properties

Compound NameN-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
PubChem CID55857023
Molecular FormulaC24H24N4O3S
Molecular Weight448.55 g/mol
Exact Mass448.16
IUPAC NameN-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
SMILESCc1nc(-c2cccc(NC(=O)CCn3cnc4sc5c(c4c3=O)CCCC5)c2)oc1C
InChIInChI=1S/C24H24N4O3S/c1-14-15(2)31-22(26-14)16-6-5-7-17(12-16)27-20(29)10-11-28-13-25-23-21(24(28)30)18-8-3-4-9-19(18)32-23/h5-7,12-13H,3-4,8-11H2,1-2H3,(H,27,29)
InChIKeyDXHGIZUPDADGDN-UHFFFAOYSA-N
XLogP4.64
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide with MolForge

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Related Compounds

N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 31917434
N-(3-chlorophenyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 25478508
N-(3-methylphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 7104057
N-(3,4-diethoxyphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 27895919
3-methyl-N-[4-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoylamino]phenyl]butanamide
CID 46541554
N-(4-chloro-3-fluorophenyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 55796682
3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-[3-(2-thiophen-2-ylethynyl)phenyl]propanamide
CID 46543664
N-(2,3-dichlorophenyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 24529447
N-(3-methoxyphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 1091394
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 33040663
N-(2-methylsulfanylphenyl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)propanamide
CID 55482439
3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(1H-pyrazol-5-yl)propanamide
CID 47835668

Frequently Asked Questions

What is the IUPAC name of N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide?
The IUPAC name of N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide (CID 55857023) is N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide.
What is the SMILES notation for N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide?
The canonical SMILES for N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide is Cc1nc(-c2cccc(NC(=O)CCn3cnc4sc5c(c4c3=O)CCCC5)c2)oc1C.
What is the InChIKey of N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide?
The InChIKey is DXHGIZUPDADGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3S/c1-14-15(2)31-22(26-14)16-6-5-7-17(12-16)27-20(29)10-11-28-13-25-23-21(24(28)30)18-8-3-4-9-19(18)32-23/h5-7,12-13H,3-4,8-11H2,1-2H3,(H,27,29).
What are the key properties of N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide?
N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide has a molecular weight of 448.55 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide is sourced from PubChem (CID 55857023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).