N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-oxoquinazolin-3-yl)propanamide

C22H20N4O4S — CID 1009418

IUPACN-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-oxoquinazolin-3-yl)propanamide
SMILESCOc1ccc(-c2csc(NC(=O)CCn3cnc4ccccc4c3=O)n2)cc1OC
InChIInChI=1S/C22H20N4O4S/c1-29-18-8-7-14(11-19(18)30-2)17-12-31-22(24-17)25-20(27)9-10-26-13-23-16-6-4-3-5-15(16)21(26)28/h3-8,11-13H,9-10H2,1-2H3,(H,24,25,27)
InChIKeyKEMHHUBDDKUADO-UHFFFAOYSA-N
MW436.49 g/mol
LogP3.57
Rot. Bonds7

About N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-oxoquinazolin-3-yl)propanamide

N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-oxoquinazolin-3-yl)propanamide (PubChem CID 1009418) has the molecular formula C22H20N4O4S and a molecular weight of 436.49 g/mol. Its IUPAC name is N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-oxoquinazolin-3-yl)propanamide.

Molecular Properties

Compound NameN-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-oxoquinazolin-3-yl)propanamide
PubChem CID1009418
Molecular FormulaC22H20N4O4S
Molecular Weight436.49 g/mol
Exact Mass436.12
IUPAC NameN-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-oxoquinazolin-3-yl)propanamide
SMILESCOc1ccc(-c2csc(NC(=O)CCn3cnc4ccccc4c3=O)n2)cc1OC
InChIInChI=1S/C22H20N4O4S/c1-29-18-8-7-14(11-19(18)30-2)17-12-31-22(24-17)25-20(27)9-10-26-13-23-16-6-4-3-5-15(16)21(26)28/h3-8,11-13H,9-10H2,1-2H3,(H,24,25,27)
InChIKeyKEMHHUBDDKUADO-UHFFFAOYSA-N
XLogP3.57
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-oxoquinazolin-3-yl)propanamide?
The IUPAC name of N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-oxoquinazolin-3-yl)propanamide (CID 1009418) is N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-oxoquinazolin-3-yl)propanamide.
What is the SMILES notation for N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-oxoquinazolin-3-yl)propanamide?
The canonical SMILES for N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-oxoquinazolin-3-yl)propanamide is COc1ccc(-c2csc(NC(=O)CCn3cnc4ccccc4c3=O)n2)cc1OC.
What is the InChIKey of N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-oxoquinazolin-3-yl)propanamide?
The InChIKey is KEMHHUBDDKUADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4S/c1-29-18-8-7-14(11-19(18)30-2)17-12-31-22(24-17)25-20(27)9-10-26-13-23-16-6-4-3-5-15(16)21(26)28/h3-8,11-13H,9-10H2,1-2H3,(H,24,25,27).
What are the key properties of N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-oxoquinazolin-3-yl)propanamide?
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-oxoquinazolin-3-yl)propanamide has a molecular weight of 436.49 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-oxoquinazolin-3-yl)propanamide is sourced from PubChem (CID 1009418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).