3-[2-(benzylamino)-2-oxoethyl]-5-(4-chlorophenyl)-N,N,7-trimethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C25H25ClN4O2S — CID 46000029

IUPAC3-[2-(benzylamino)-2-oxoethyl]-5-(4-chlorophenyl)-N,N,7-trimethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)N(C)C)C(c2ccc(Cl)cc2)N2C(CC(=O)NCc3ccccc3)=CSC2=N1
InChIInChI=1S/C25H25ClN4O2S/c1-16-22(24(32)29(2)3)23(18-9-11-19(26)12-10-18)30-20(15-33-25(30)28-16)13-21(31)27-14-17-7-5-4-6-8-17/h4-12,15,23H,13-14H2,1-3H3,(H,27,31)
InChIKeySNFDYJJPXIWSHI-UHFFFAOYSA-N
MW481.02 g/mol
LogP4.71
Rot. Bonds6

About 3-[2-(benzylamino)-2-oxoethyl]-5-(4-chlorophenyl)-N,N,7-trimethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

3-[2-(benzylamino)-2-oxoethyl]-5-(4-chlorophenyl)-N,N,7-trimethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 46000029) has the molecular formula C25H25ClN4O2S and a molecular weight of 481.02 g/mol. Its IUPAC name is 3-[2-(benzylamino)-2-oxoethyl]-5-(4-chlorophenyl)-N,N,7-trimethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name3-[2-(benzylamino)-2-oxoethyl]-5-(4-chlorophenyl)-N,N,7-trimethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID46000029
Molecular FormulaC25H25ClN4O2S
Molecular Weight481.02 g/mol
Exact Mass480.14
IUPAC Name3-[2-(benzylamino)-2-oxoethyl]-5-(4-chlorophenyl)-N,N,7-trimethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)N(C)C)C(c2ccc(Cl)cc2)N2C(CC(=O)NCc3ccccc3)=CSC2=N1
InChIInChI=1S/C25H25ClN4O2S/c1-16-22(24(32)29(2)3)23(18-9-11-19(26)12-10-18)30-20(15-33-25(30)28-16)13-21(31)27-14-17-7-5-4-6-8-17/h4-12,15,23H,13-14H2,1-3H3,(H,27,31)
InChIKeySNFDYJJPXIWSHI-UHFFFAOYSA-N
XLogP4.71
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.02
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(benzylamino)-2-oxoethyl]-5-(4-chlorophenyl)-N,N,7-trimethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The IUPAC name of 3-[2-(benzylamino)-2-oxoethyl]-5-(4-chlorophenyl)-N,N,7-trimethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 46000029) is 3-[2-(benzylamino)-2-oxoethyl]-5-(4-chlorophenyl)-N,N,7-trimethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 3-[2-(benzylamino)-2-oxoethyl]-5-(4-chlorophenyl)-N,N,7-trimethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for 3-[2-(benzylamino)-2-oxoethyl]-5-(4-chlorophenyl)-N,N,7-trimethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CC1=C(C(=O)N(C)C)C(c2ccc(Cl)cc2)N2C(CC(=O)NCc3ccccc3)=CSC2=N1.
What is the InChIKey of 3-[2-(benzylamino)-2-oxoethyl]-5-(4-chlorophenyl)-N,N,7-trimethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The InChIKey is SNFDYJJPXIWSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O2S/c1-16-22(24(32)29(2)3)23(18-9-11-19(26)12-10-18)30-20(15-33-25(30)28-16)13-21(31)27-14-17-7-5-4-6-8-17/h4-12,15,23H,13-14H2,1-3H3,(H,27,31).
What are the key properties of 3-[2-(benzylamino)-2-oxoethyl]-5-(4-chlorophenyl)-N,N,7-trimethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
3-[2-(benzylamino)-2-oxoethyl]-5-(4-chlorophenyl)-N,N,7-trimethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 481.02 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(benzylamino)-2-oxoethyl]-5-(4-chlorophenyl)-N,N,7-trimethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 46000029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).