N-[2-(dimethylamino)ethyl]-2-[2-(3-methylanilino)-1,3-thiazol-4-yl]-N-(1-methylpiperidin-4-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid

C28H41N5O8S — CID 171671646

IUPACN-[2-(dimethylamino)ethyl]-2-[2-(3-methylanilino)-1,3-thiazol-4-yl]-N-(1-methylpiperidin-4-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCc1cccc(Nc2nc(CC(=O)N(CCN(C)C)C3CCN(C)CC3)cs2)c1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C22H33N5OS.C6H8O7/c1-17-6-5-7-18(14-17)23-22-24-19(16-29-22)15-21(28)27(13-12-25(2)3)20-8-10-26(4)11-9-20;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-7,14,16,20H,8-13,15H2,1-4H3,(H,23,24);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyDNJNEEFDMZFBTN-UHFFFAOYSA-N
MW607.73 g/mol
LogP1.97
Rot. Bonds13

About N-[2-(dimethylamino)ethyl]-2-[2-(3-methylanilino)-1,3-thiazol-4-yl]-N-(1-methylpiperidin-4-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid

N-[2-(dimethylamino)ethyl]-2-[2-(3-methylanilino)-1,3-thiazol-4-yl]-N-(1-methylpiperidin-4-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 171671646) has the molecular formula C28H41N5O8S and a molecular weight of 607.73 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-2-[2-(3-methylanilino)-1,3-thiazol-4-yl]-N-(1-methylpiperidin-4-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-2-[2-(3-methylanilino)-1,3-thiazol-4-yl]-N-(1-methylpiperidin-4-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID171671646
Molecular FormulaC28H41N5O8S
Molecular Weight607.73 g/mol
Exact Mass607.27
IUPAC NameN-[2-(dimethylamino)ethyl]-2-[2-(3-methylanilino)-1,3-thiazol-4-yl]-N-(1-methylpiperidin-4-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCc1cccc(Nc2nc(CC(=O)N(CCN(C)C)C3CCN(C)CC3)cs2)c1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C22H33N5OS.C6H8O7/c1-17-6-5-7-18(14-17)23-22-24-19(16-29-22)15-21(28)27(13-12-25(2)3)20-8-10-26(4)11-9-20;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-7,14,16,20H,8-13,15H2,1-4H3,(H,23,24);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyDNJNEEFDMZFBTN-UHFFFAOYSA-N
XLogP1.97
TPSA183.84 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.73
LogP ≤ 51.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-2-[2-(3-methylanilino)-1,3-thiazol-4-yl]-N-(1-methylpiperidin-4-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of N-[2-(dimethylamino)ethyl]-2-[2-(3-methylanilino)-1,3-thiazol-4-yl]-N-(1-methylpiperidin-4-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 171671646) is N-[2-(dimethylamino)ethyl]-2-[2-(3-methylanilino)-1,3-thiazol-4-yl]-N-(1-methylpiperidin-4-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-2-[2-(3-methylanilino)-1,3-thiazol-4-yl]-N-(1-methylpiperidin-4-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-2-[2-(3-methylanilino)-1,3-thiazol-4-yl]-N-(1-methylpiperidin-4-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid is Cc1cccc(Nc2nc(CC(=O)N(CCN(C)C)C3CCN(C)CC3)cs2)c1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-2-[2-(3-methylanilino)-1,3-thiazol-4-yl]-N-(1-methylpiperidin-4-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is DNJNEEFDMZFBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5OS.C6H8O7/c1-17-6-5-7-18(14-17)23-22-24-19(16-29-22)15-21(28)27(13-12-25(2)3)20-8-10-26(4)11-9-20;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-7,14,16,20H,8-13,15H2,1-4H3,(H,23,24);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of N-[2-(dimethylamino)ethyl]-2-[2-(3-methylanilino)-1,3-thiazol-4-yl]-N-(1-methylpiperidin-4-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
N-[2-(dimethylamino)ethyl]-2-[2-(3-methylanilino)-1,3-thiazol-4-yl]-N-(1-methylpiperidin-4-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 607.73 g/mol, XLogP of 1.97, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-2-[2-(3-methylanilino)-1,3-thiazol-4-yl]-N-(1-methylpiperidin-4-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 171671646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).