5-(3-chlorophenyl)-N,N-diethyl-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C27H28ClFN4O2S — CID 42829251

IUPAC5-(3-chlorophenyl)-N,N-diethyl-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCCN(CC)C(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3ccc(F)cc3)N2C1c1cccc(Cl)c1
InChIInChI=1S/C27H28ClFN4O2S/c1-4-32(5-2)26(35)24-17(3)31-27-33(25(24)19-7-6-8-20(28)13-19)22(16-36-27)14-23(34)30-15-18-9-11-21(29)12-10-18/h6-13,16,25H,4-5,14-15H2,1-3H3,(H,30,34)
InChIKeyPKAOFKWAGDIGIX-UHFFFAOYSA-N
MW527.07 g/mol
LogP5.63
Rot. Bonds8

About 5-(3-chlorophenyl)-N,N-diethyl-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

5-(3-chlorophenyl)-N,N-diethyl-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 42829251) has the molecular formula C27H28ClFN4O2S and a molecular weight of 527.07 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-N,N-diethyl-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name5-(3-chlorophenyl)-N,N-diethyl-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID42829251
Molecular FormulaC27H28ClFN4O2S
Molecular Weight527.07 g/mol
Exact Mass526.16
IUPAC Name5-(3-chlorophenyl)-N,N-diethyl-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCCN(CC)C(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3ccc(F)cc3)N2C1c1cccc(Cl)c1
InChIInChI=1S/C27H28ClFN4O2S/c1-4-32(5-2)26(35)24-17(3)31-27-33(25(24)19-7-6-8-20(28)13-19)22(16-36-27)14-23(34)30-15-18-9-11-21(29)12-10-18/h6-13,16,25H,4-5,14-15H2,1-3H3,(H,30,34)
InChIKeyPKAOFKWAGDIGIX-UHFFFAOYSA-N
XLogP5.63
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.07
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-amino-2-((2-((4-fluorobenzyl)amino)-2-oxoethyl)thio)-6-oxo-1,6-dihydropyrimidin-5-yl)-4-chlorobenzamide
CID 135521506
N-[(3-chlorophenyl)methyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide
CID 20892993
methyl 5-(2-chlorophenyl)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 46112293
2-chloro-N-[3-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-oxo-1-phenylpropyl]benzamide
CID 4297303
methyl 5-(2-chlorophenyl)-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 46112297
5-(4-fluorophenyl)-7-methyl-3-[2-(2-methylpropylamino)-2-oxoethyl]-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 45994531
3-[2-(ethylamino)-2-oxoethyl]-5-(4-fluorophenyl)-7-methyl-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 45994533
CID 45995008
CID 45995008
(E)-3-(3-Chlorophenyl)-1-(7-(3-chlorostyryl)-3-methyl-5-phenyl-5H-thiazolo[3,2-a]pyrimidin-6-yl)prop-2-en-1-one
CID 70694877
N-(4-amino-2-((2-((2-chlorobenzyl)amino)-2-oxoethyl)thio)-6-oxo-1,6-dihydropyrimidin-5-yl)-2-fluorobenzamide
CID 135521504
N-[2-(4-chlorophenyl)ethyl]-2-{[6-(4-fluorobenzyl)-4-oxo-3,4,5,6,7,8-hexahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl}acetamide
CID 135631367
N-(4-amino-2-((2-((2-chlorobenzyl)amino)-2-oxoethyl)thio)-6-oxo-1,6-dihydropyrimidin-5-yl)-4-fluorobenzamide
CID 135705758

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-N,N-diethyl-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The IUPAC name of 5-(3-chlorophenyl)-N,N-diethyl-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 42829251) is 5-(3-chlorophenyl)-N,N-diethyl-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 5-(3-chlorophenyl)-N,N-diethyl-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for 5-(3-chlorophenyl)-N,N-diethyl-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CCN(CC)C(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3ccc(F)cc3)N2C1c1cccc(Cl)c1.
What is the InChIKey of 5-(3-chlorophenyl)-N,N-diethyl-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The InChIKey is PKAOFKWAGDIGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN4O2S/c1-4-32(5-2)26(35)24-17(3)31-27-33(25(24)19-7-6-8-20(28)13-19)22(16-36-27)14-23(34)30-15-18-9-11-21(29)12-10-18/h6-13,16,25H,4-5,14-15H2,1-3H3,(H,30,34).
What are the key properties of 5-(3-chlorophenyl)-N,N-diethyl-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
5-(3-chlorophenyl)-N,N-diethyl-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 527.07 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-N,N-diethyl-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 42829251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).