N-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-N-(2-methoxyethyl)-2-(3-methylanilino)-1,3-thiazole-4-carboxamide

C21H31N5O3S — CID 42813320

About N-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-N-(2-methoxyethyl)-2-(3-methylanilino)-1,3-thiazole-4-carboxamide

N-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-N-(2-methoxyethyl)-2-(3-methylanilino)-1,3-thiazole-4-carboxamide (PubChem CID 42813320) has the molecular formula C21H31N5O3S and a molecular weight of 433.58 g/mol. Its IUPAC name is N-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-N-(2-methoxyethyl)-2-(3-methylanilino)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-N-(2-methoxyethyl)-2-(3-methylanilino)-1,3-thiazole-4-carboxamide
• PubChem CID: 42813320
• Molecular Formula: C21H31N5O3S
• Molecular Weight: 433.58 g/mol
• Exact Mass: 433.21
• IUPAC Name: N-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-N-(2-methoxyethyl)-2-(3-methylanilino)-1,3-thiazole-4-carboxamide
• SMILES: COCCN(CCC(=O)NCCN(C)C)C(=O)c1csc(Nc2cccc(C)c2)n1
• InChI: InChI=1S/C21H31N5O3S/c1-16-6-5-7-17(14-16)23-21-24-18(15-30-21)20(28)26(12-13-29-4)10-8-19(27)22-9-11-25(2)3/h5-7,14-15H,8-13H2,1-4H3,(H,22,27)(H,23,24)
• InChIKey: PPBJIAYQLUOWKH-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.58
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-N-(2-methoxyethyl)-2-(3-methylanilino)-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-N-(2-methoxyethyl)-2-(3-methylanilino)-1,3-thiazole-4-carboxamide (CID 42813320) is N-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-N-(2-methoxyethyl)-2-(3-methylanilino)-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-N-(2-methoxyethyl)-2-(3-methylanilino)-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-N-(2-methoxyethyl)-2-(3-methylanilino)-1,3-thiazole-4-carboxamide is COCCN(CCC(=O)NCCN(C)C)C(=O)c1csc(Nc2cccc(C)c2)n1.

What is the InChIKey of N-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-N-(2-methoxyethyl)-2-(3-methylanilino)-1,3-thiazole-4-carboxamide?

The InChIKey is PPBJIAYQLUOWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O3S/c1-16-6-5-7-17(14-16)23-21-24-18(15-30-21)20(28)26(12-13-29-4)10-8-19(27)22-9-11-25(2)3/h5-7,14-15H,8-13H2,1-4H3,(H,22,27)(H,23,24).

What are the key properties of N-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-N-(2-methoxyethyl)-2-(3-methylanilino)-1,3-thiazole-4-carboxamide?

N-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-N-(2-methoxyethyl)-2-(3-methylanilino)-1,3-thiazole-4-carboxamide has a molecular weight of 433.58 g/mol, XLogP of 2.35, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-N-(2-methoxyethyl)-2-(3-methylanilino)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 42813320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).