N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-morpholin-4-yl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)piperazine-1-carboxamide

C23H26ClF3N6O4S — CID 127029440

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-morpholin-4-yl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)piperazine-1-carboxamide
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCN(c2nc3c(c(N4CCOCC4)n2)CS(=O)(=O)CC3)CC1
InChIInChI=1S/C23H26ClF3N6O4S/c24-18-2-1-15(13-17(18)23(25,26)27)28-22(34)33-6-4-32(5-7-33)21-29-19-3-12-38(35,36)14-16(19)20(30-21)31-8-10-37-11-9-31/h1-2,13H,3-12,14H2,(H,28,34)
InChIKeyMQJUOZJTMCPHPG-UHFFFAOYSA-N
MW575.01 g/mol
LogP2.81
Rot. Bonds3

About N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-morpholin-4-yl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)piperazine-1-carboxamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-morpholin-4-yl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)piperazine-1-carboxamide (PubChem CID 127029440) has the molecular formula C23H26ClF3N6O4S and a molecular weight of 575.01 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-morpholin-4-yl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-morpholin-4-yl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)piperazine-1-carboxamide
PubChem CID127029440
Molecular FormulaC23H26ClF3N6O4S
Molecular Weight575.01 g/mol
Exact Mass574.14
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-morpholin-4-yl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)piperazine-1-carboxamide
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCN(c2nc3c(c(N4CCOCC4)n2)CS(=O)(=O)CC3)CC1
InChIInChI=1S/C23H26ClF3N6O4S/c24-18-2-1-15(13-17(18)23(25,26)27)28-22(34)33-6-4-32(5-7-33)21-29-19-3-12-38(35,36)14-16(19)20(30-21)31-8-10-37-11-9-31/h1-2,13H,3-12,14H2,(H,28,34)
InChIKeyMQJUOZJTMCPHPG-UHFFFAOYSA-N
XLogP2.81
TPSA107.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.01
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-morpholin-4-yl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)piperazine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-morpholin-4-yl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)piperazine-1-carboxamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-morpholin-4-yl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)piperazine-1-carboxamide (CID 127029440) is N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-morpholin-4-yl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-morpholin-4-yl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)piperazine-1-carboxamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-morpholin-4-yl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)piperazine-1-carboxamide is O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCN(c2nc3c(c(N4CCOCC4)n2)CS(=O)(=O)CC3)CC1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-morpholin-4-yl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)piperazine-1-carboxamide?
The InChIKey is MQJUOZJTMCPHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClF3N6O4S/c24-18-2-1-15(13-17(18)23(25,26)27)28-22(34)33-6-4-32(5-7-33)21-29-19-3-12-38(35,36)14-16(19)20(30-21)31-8-10-37-11-9-31/h1-2,13H,3-12,14H2,(H,28,34).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-morpholin-4-yl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)piperazine-1-carboxamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-morpholin-4-yl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)piperazine-1-carboxamide has a molecular weight of 575.01 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-morpholin-4-yl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)piperazine-1-carboxamide is sourced from PubChem (CID 127029440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).