5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-propoxyphenyl)methyl]-2-propylsulfanylpyrimidine-4-carboxamide

C22H28ClN3O4S2 — CID 40871721

IUPAC5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-propoxyphenyl)methyl]-2-propylsulfanylpyrimidine-4-carboxamide
SMILESCCCOc1ccc(CN(C(=O)c2nc(SCCC)ncc2Cl)[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C22H28ClN3O4S2/c1-3-10-30-18-7-5-16(6-8-18)14-26(17-9-12-32(28,29)15-17)21(27)20-19(23)13-24-22(25-20)31-11-4-2/h5-8,13,17H,3-4,9-12,14-15H2,1-2H3/t17-/m1/s1
InChIKeyLWFUEANJFUMPBE-QGZVFWFLSA-N
MW498.07 g/mol
LogP4.25
Rot. Bonds10

About 5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-propoxyphenyl)methyl]-2-propylsulfanylpyrimidine-4-carboxamide

5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-propoxyphenyl)methyl]-2-propylsulfanylpyrimidine-4-carboxamide (PubChem CID 40871721) has the molecular formula C22H28ClN3O4S2 and a molecular weight of 498.07 g/mol. Its IUPAC name is 5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-propoxyphenyl)methyl]-2-propylsulfanylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-propoxyphenyl)methyl]-2-propylsulfanylpyrimidine-4-carboxamide
PubChem CID40871721
Molecular FormulaC22H28ClN3O4S2
Molecular Weight498.07 g/mol
Exact Mass497.12
IUPAC Name5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-propoxyphenyl)methyl]-2-propylsulfanylpyrimidine-4-carboxamide
SMILESCCCOc1ccc(CN(C(=O)c2nc(SCCC)ncc2Cl)[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C22H28ClN3O4S2/c1-3-10-30-18-7-5-16(6-8-18)14-26(17-9-12-32(28,29)15-17)21(27)20-19(23)13-24-22(25-20)31-11-4-2/h5-8,13,17H,3-4,9-12,14-15H2,1-2H3/t17-/m1/s1
InChIKeyLWFUEANJFUMPBE-QGZVFWFLSA-N
XLogP4.25
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.07
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-propoxyphenyl)methyl]-2-propylsulfanylpyrimidine-4-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-2-propylsulfanylpyrimidine-4-carboxamide
CID 40870863
5-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-propylsulfanylpyrimidine-4-carboxamide
CID 40775882
5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-2-ethylsulfanylpyrimidine-4-carboxamide
CID 40850653
5-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]-2-propan-2-ylsulfanylpyrimidine-4-carboxamide
CID 40871793
5-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 41057621
5-chloro-N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide
CID 19119450
5-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-propan-2-ylsulfanylpyrimidine-4-carboxamide
CID 40776182
N-benzyl-5-chloro-N-(1,1-dioxothiolan-3-yl)-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide
CID 19119581
N-(1,1-dioxothiolan-3-yl)-2-fluoro-N-[(4-propoxyphenyl)methyl]benzamide
CID 11835453
N-[(3R)-1,1-dioxothiolan-3-yl]-2-fluoro-N-[(4-propoxyphenyl)methyl]benzamide
CID 7124168
5-bromo-N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-2-ethylsulfanylpyrimidine-4-carboxamide
CID 43843027
N-(1,1-dioxothiolan-3-yl)-N-[(4-propoxyphenyl)methyl]naphthalene-1-carboxamide
CID 18818044

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-propoxyphenyl)methyl]-2-propylsulfanylpyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-propoxyphenyl)methyl]-2-propylsulfanylpyrimidine-4-carboxamide (CID 40871721) is 5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-propoxyphenyl)methyl]-2-propylsulfanylpyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-propoxyphenyl)methyl]-2-propylsulfanylpyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-propoxyphenyl)methyl]-2-propylsulfanylpyrimidine-4-carboxamide is CCCOc1ccc(CN(C(=O)c2nc(SCCC)ncc2Cl)[C@@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-propoxyphenyl)methyl]-2-propylsulfanylpyrimidine-4-carboxamide?
The InChIKey is LWFUEANJFUMPBE-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H28ClN3O4S2/c1-3-10-30-18-7-5-16(6-8-18)14-26(17-9-12-32(28,29)15-17)21(27)20-19(23)13-24-22(25-20)31-11-4-2/h5-8,13,17H,3-4,9-12,14-15H2,1-2H3/t17-/m1/s1.
What are the key properties of 5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-propoxyphenyl)methyl]-2-propylsulfanylpyrimidine-4-carboxamide?
5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-propoxyphenyl)methyl]-2-propylsulfanylpyrimidine-4-carboxamide has a molecular weight of 498.07 g/mol, XLogP of 4.25, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-propoxyphenyl)methyl]-2-propylsulfanylpyrimidine-4-carboxamide is sourced from PubChem (CID 40871721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).