2,4-dichloro-N-(4-chlorophenyl)-N-[4-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]benzamide

C22H18Cl3N3O3S — CID 59712047

IUPAC2,4-dichloro-N-(4-chlorophenyl)-N-[4-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]benzamide
SMILESO=C(c1ccc(Cl)cc1Cl)N(c1ccc(Cl)cc1)c1nc(C(=O)N2CCC[C@@H]2CO)cs1
InChIInChI=1S/C22H18Cl3N3O3S/c23-13-3-6-15(7-4-13)28(20(30)17-8-5-14(24)10-18(17)25)22-26-19(12-32-22)21(31)27-9-1-2-16(27)11-29/h3-8,10,12,16,29H,1-2,9,11H2/t16-/m1/s1
InChIKeyNMAJPKXYGSLTLI-MRXNPFEDSA-N
MW510.83 g/mol
LogP5.68
Rot. Bonds5

About 2,4-dichloro-N-(4-chlorophenyl)-N-[4-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]benzamide

2,4-dichloro-N-(4-chlorophenyl)-N-[4-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]benzamide (PubChem CID 59712047) has the molecular formula C22H18Cl3N3O3S and a molecular weight of 510.83 g/mol. Its IUPAC name is 2,4-dichloro-N-(4-chlorophenyl)-N-[4-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-(4-chlorophenyl)-N-[4-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]benzamide
PubChem CID59712047
Molecular FormulaC22H18Cl3N3O3S
Molecular Weight510.83 g/mol
Exact Mass509.01
IUPAC Name2,4-dichloro-N-(4-chlorophenyl)-N-[4-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]benzamide
SMILESO=C(c1ccc(Cl)cc1Cl)N(c1ccc(Cl)cc1)c1nc(C(=O)N2CCC[C@@H]2CO)cs1
InChIInChI=1S/C22H18Cl3N3O3S/c23-13-3-6-15(7-4-13)28(20(30)17-8-5-14(24)10-18(17)25)22-26-19(12-32-22)21(31)27-9-1-2-16(27)11-29/h3-8,10,12,16,29H,1-2,9,11H2/t16-/m1/s1
InChIKeyNMAJPKXYGSLTLI-MRXNPFEDSA-N
XLogP5.68
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.83
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-(4-chlorophenyl)-N-[4-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 2,4-dichloro-N-(4-chlorophenyl)-N-[4-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]benzamide (CID 59712047) is 2,4-dichloro-N-(4-chlorophenyl)-N-[4-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-(4-chlorophenyl)-N-[4-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 2,4-dichloro-N-(4-chlorophenyl)-N-[4-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]benzamide is O=C(c1ccc(Cl)cc1Cl)N(c1ccc(Cl)cc1)c1nc(C(=O)N2CCC[C@@H]2CO)cs1.
What is the InChIKey of 2,4-dichloro-N-(4-chlorophenyl)-N-[4-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]benzamide?
The InChIKey is NMAJPKXYGSLTLI-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H18Cl3N3O3S/c23-13-3-6-15(7-4-13)28(20(30)17-8-5-14(24)10-18(17)25)22-26-19(12-32-22)21(31)27-9-1-2-16(27)11-29/h3-8,10,12,16,29H,1-2,9,11H2/t16-/m1/s1.
What are the key properties of 2,4-dichloro-N-(4-chlorophenyl)-N-[4-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]benzamide?
2,4-dichloro-N-(4-chlorophenyl)-N-[4-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 510.83 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-(4-chlorophenyl)-N-[4-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 59712047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).