2,4-dichloro-N-(4-chlorophenyl)-N-[4-[(3R)-3-ethoxypyrrolidine-1-carbonyl]-5-methyl-1,3-thiazol-2-yl]benzamide

C24H22Cl3N3O3S — CID 59712028

IUPAC2,4-dichloro-N-(4-chlorophenyl)-N-[4-[(3R)-3-ethoxypyrrolidine-1-carbonyl]-5-methyl-1,3-thiazol-2-yl]benzamide
SMILESCCO[C@@H]1CCN(C(=O)c2nc(N(C(=O)c3ccc(Cl)cc3Cl)c3ccc(Cl)cc3)sc2C)C1
InChIInChI=1S/C24H22Cl3N3O3S/c1-3-33-18-10-11-29(13-18)23(32)21-14(2)34-24(28-21)30(17-7-4-15(25)5-8-17)22(31)19-9-6-16(26)12-20(19)27/h4-9,12,18H,3,10-11,13H2,1-2H3/t18-/m1/s1
InChIKeyZQYYEPWQBXRQRX-GOSISDBHSA-N
MW538.88 g/mol
LogP6.64
Rot. Bonds6

About 2,4-dichloro-N-(4-chlorophenyl)-N-[4-[(3R)-3-ethoxypyrrolidine-1-carbonyl]-5-methyl-1,3-thiazol-2-yl]benzamide

2,4-dichloro-N-(4-chlorophenyl)-N-[4-[(3R)-3-ethoxypyrrolidine-1-carbonyl]-5-methyl-1,3-thiazol-2-yl]benzamide (PubChem CID 59712028) has the molecular formula C24H22Cl3N3O3S and a molecular weight of 538.88 g/mol. Its IUPAC name is 2,4-dichloro-N-(4-chlorophenyl)-N-[4-[(3R)-3-ethoxypyrrolidine-1-carbonyl]-5-methyl-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-(4-chlorophenyl)-N-[4-[(3R)-3-ethoxypyrrolidine-1-carbonyl]-5-methyl-1,3-thiazol-2-yl]benzamide
PubChem CID59712028
Molecular FormulaC24H22Cl3N3O3S
Molecular Weight538.88 g/mol
Exact Mass537.04
IUPAC Name2,4-dichloro-N-(4-chlorophenyl)-N-[4-[(3R)-3-ethoxypyrrolidine-1-carbonyl]-5-methyl-1,3-thiazol-2-yl]benzamide
SMILESCCO[C@@H]1CCN(C(=O)c2nc(N(C(=O)c3ccc(Cl)cc3Cl)c3ccc(Cl)cc3)sc2C)C1
InChIInChI=1S/C24H22Cl3N3O3S/c1-3-33-18-10-11-29(13-18)23(32)21-14(2)34-24(28-21)30(17-7-4-15(25)5-8-17)22(31)19-9-6-16(26)12-20(19)27/h4-9,12,18H,3,10-11,13H2,1-2H3/t18-/m1/s1
InChIKeyZQYYEPWQBXRQRX-GOSISDBHSA-N
XLogP6.64
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.88
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-dichloro-N-(3,4-dimethoxyphenyl)-N-[4-(3-hydroxypyrrolidine-1-carbonyl)-5-methyl-1,3-thiazol-2-yl]benzamide
CID 11330096
2,4-dichloro-N-(3,4-dimethoxyphenyl)-N-[5-(3-ethoxypyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]benzamide
CID 69287696
2-(4-chloro-N-(2,4-dichlorobenzoyl)anilino)-N,N-diethyl-1,3-thiazole-4-carboxamide
CID 11363687
[2-(4-chloro-N-(2,4-dichlorobenzoyl)anilino)-1,3-thiazol-4-yl] N-(1-ethylpiperidin-3-yl)carbamate
CID 69287747
[2-(4-chloro-N-(2,4-dichlorobenzoyl)anilino)-1,3-thiazol-4-yl] N-methyl-N-(1-methylpyrrolidin-3-yl)carbamate
CID 69289364
2,4-dichloro-N-(4-chlorophenyl)-N-[4-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]benzamide
CID 59712047
(5-chloro-2-fluorophenyl)-(4-ethoxypiperidin-1-yl)methanone
CID 61150797
(2,4-dichlorophenyl)-[(3R)-3-[(4-methylphenyl)methoxy]piperidin-1-yl]methanone
CID 93223338
2-(4-chloro-N-(2,4-dichlorobenzoyl)anilino)-N-[2-(dimethylamino)ethyl]-N-ethyl-1,3-thiazole-4-carboxamide
CID 11307023
(3-chlorophenyl)-(3-ethoxypiperidin-1-yl)methanone
CID 42656405
(3-ethoxypiperidin-1-yl)-(2-fluoro-5-methylphenyl)methanone
CID 55083098
4-[1-(2,4-dichlorobenzoyl)pyrrolidin-3-yl]oxy-6-methylpyran-2-one
CID 90628714

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-(4-chlorophenyl)-N-[4-[(3R)-3-ethoxypyrrolidine-1-carbonyl]-5-methyl-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 2,4-dichloro-N-(4-chlorophenyl)-N-[4-[(3R)-3-ethoxypyrrolidine-1-carbonyl]-5-methyl-1,3-thiazol-2-yl]benzamide (CID 59712028) is 2,4-dichloro-N-(4-chlorophenyl)-N-[4-[(3R)-3-ethoxypyrrolidine-1-carbonyl]-5-methyl-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-(4-chlorophenyl)-N-[4-[(3R)-3-ethoxypyrrolidine-1-carbonyl]-5-methyl-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 2,4-dichloro-N-(4-chlorophenyl)-N-[4-[(3R)-3-ethoxypyrrolidine-1-carbonyl]-5-methyl-1,3-thiazol-2-yl]benzamide is CCO[C@@H]1CCN(C(=O)c2nc(N(C(=O)c3ccc(Cl)cc3Cl)c3ccc(Cl)cc3)sc2C)C1.
What is the InChIKey of 2,4-dichloro-N-(4-chlorophenyl)-N-[4-[(3R)-3-ethoxypyrrolidine-1-carbonyl]-5-methyl-1,3-thiazol-2-yl]benzamide?
The InChIKey is ZQYYEPWQBXRQRX-GOSISDBHSA-N. The full InChI is InChI=1S/C24H22Cl3N3O3S/c1-3-33-18-10-11-29(13-18)23(32)21-14(2)34-24(28-21)30(17-7-4-15(25)5-8-17)22(31)19-9-6-16(26)12-20(19)27/h4-9,12,18H,3,10-11,13H2,1-2H3/t18-/m1/s1.
What are the key properties of 2,4-dichloro-N-(4-chlorophenyl)-N-[4-[(3R)-3-ethoxypyrrolidine-1-carbonyl]-5-methyl-1,3-thiazol-2-yl]benzamide?
2,4-dichloro-N-(4-chlorophenyl)-N-[4-[(3R)-3-ethoxypyrrolidine-1-carbonyl]-5-methyl-1,3-thiazol-2-yl]benzamide has a molecular weight of 538.88 g/mol, XLogP of 6.64, 6 rotatable bonds, 0 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-[(3R)-3-ethoxypyrrolidine-1-carbonyl]-5-methyl-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 59712028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).