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

C26H27ClN4O2S — CID 46000032

IUPAC5-(4-chlorophenyl)-N,N,7-trimethyl-3-[2-oxo-2-(1-phenylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)N(C)C)C(c2ccc(Cl)cc2)N2C(CC(=O)NC(C)c3ccccc3)=CSC2=N1
InChIInChI=1S/C26H27ClN4O2S/c1-16(18-8-6-5-7-9-18)28-22(32)14-21-15-34-26-29-17(2)23(25(33)30(3)4)24(31(21)26)19-10-12-20(27)13-11-19/h5-13,15-16,24H,14H2,1-4H3,(H,28,32)
InChIKeyKHNZGPNSVQWPPK-UHFFFAOYSA-N
MW495.05 g/mol
LogP5.27
Rot. Bonds6

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

5-(4-chlorophenyl)-N,N,7-trimethyl-3-[2-oxo-2-(1-phenylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 46000032) has the molecular formula C26H27ClN4O2S and a molecular weight of 495.05 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N,N,7-trimethyl-3-[2-oxo-2-(1-phenylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N,N,7-trimethyl-3-[2-oxo-2-(1-phenylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID46000032
Molecular FormulaC26H27ClN4O2S
Molecular Weight495.05 g/mol
Exact Mass494.15
IUPAC Name5-(4-chlorophenyl)-N,N,7-trimethyl-3-[2-oxo-2-(1-phenylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)N(C)C)C(c2ccc(Cl)cc2)N2C(CC(=O)NC(C)c3ccccc3)=CSC2=N1
InChIInChI=1S/C26H27ClN4O2S/c1-16(18-8-6-5-7-9-18)28-22(32)14-21-15-34-26-29-17(2)23(25(33)30(3)4)24(31(21)26)19-10-12-20(27)13-11-19/h5-13,15-16,24H,14H2,1-4H3,(H,28,32)
InChIKeyKHNZGPNSVQWPPK-UHFFFAOYSA-N
XLogP5.27
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.05
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N,N,7-trimethyl-3-[2-oxo-2-(1-phenylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-N,N,7-trimethyl-3-[2-oxo-2-(1-phenylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 46000032) is 5-(4-chlorophenyl)-N,N,7-trimethyl-3-[2-oxo-2-(1-phenylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-N,N,7-trimethyl-3-[2-oxo-2-(1-phenylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-N,N,7-trimethyl-3-[2-oxo-2-(1-phenylethylamino)ethyl]-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)NC(C)c3ccccc3)=CSC2=N1.
What is the InChIKey of 5-(4-chlorophenyl)-N,N,7-trimethyl-3-[2-oxo-2-(1-phenylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The InChIKey is KHNZGPNSVQWPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O2S/c1-16(18-8-6-5-7-9-18)28-22(32)14-21-15-34-26-29-17(2)23(25(33)30(3)4)24(31(21)26)19-10-12-20(27)13-11-19/h5-13,15-16,24H,14H2,1-4H3,(H,28,32).
What are the key properties of 5-(4-chlorophenyl)-N,N,7-trimethyl-3-[2-oxo-2-(1-phenylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
5-(4-chlorophenyl)-N,N,7-trimethyl-3-[2-oxo-2-(1-phenylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 495.05 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-N,N,7-trimethyl-3-[2-oxo-2-(1-phenylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 46000032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).