N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-propylpropanamide

C21H20ClN5O3S — CID 55494480

IUPACN-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-propylpropanamide
SMILESCCCN(Cc1nnc(-c2ccccc2Cl)o1)C(=O)CCn1cnc2sccc2c1=O
InChIInChI=1S/C21H20ClN5O3S/c1-2-9-26(12-17-24-25-19(30-17)14-5-3-4-6-16(14)22)18(28)7-10-27-13-23-20-15(21(27)29)8-11-31-20/h3-6,8,11,13H,2,7,9-10,12H2,1H3
InChIKeyNTQSCEQZQRHQKI-UHFFFAOYSA-N
MW457.94 g/mol
LogP3.99
Rot. Bonds8

About N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-propylpropanamide

N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-propylpropanamide (PubChem CID 55494480) has the molecular formula C21H20ClN5O3S and a molecular weight of 457.94 g/mol. Its IUPAC name is N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-propylpropanamide.

Molecular Properties

Compound NameN-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-propylpropanamide
PubChem CID55494480
Molecular FormulaC21H20ClN5O3S
Molecular Weight457.94 g/mol
Exact Mass457.10
IUPAC NameN-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-propylpropanamide
SMILESCCCN(Cc1nnc(-c2ccccc2Cl)o1)C(=O)CCn1cnc2sccc2c1=O
InChIInChI=1S/C21H20ClN5O3S/c1-2-9-26(12-17-24-25-19(30-17)14-5-3-4-6-16(14)22)18(28)7-10-27-13-23-20-15(21(27)29)8-11-31-20/h3-6,8,11,13H,2,7,9-10,12H2,1H3
InChIKeyNTQSCEQZQRHQKI-UHFFFAOYSA-N
XLogP3.99
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.94
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-propylpropanamide?
The IUPAC name of N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-propylpropanamide (CID 55494480) is N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-propylpropanamide.
What is the SMILES notation for N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-propylpropanamide?
The canonical SMILES for N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-propylpropanamide is CCCN(Cc1nnc(-c2ccccc2Cl)o1)C(=O)CCn1cnc2sccc2c1=O.
What is the InChIKey of N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-propylpropanamide?
The InChIKey is NTQSCEQZQRHQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O3S/c1-2-9-26(12-17-24-25-19(30-17)14-5-3-4-6-16(14)22)18(28)7-10-27-13-23-20-15(21(27)29)8-11-31-20/h3-6,8,11,13H,2,7,9-10,12H2,1H3.
What are the key properties of N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-propylpropanamide?
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-propylpropanamide has a molecular weight of 457.94 g/mol, XLogP of 3.99, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-propylpropanamide is sourced from PubChem (CID 55494480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).