2-(5-chloro-2-methylanilino)-N-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide

C21H30ClN5O3S — CID 46137280

About 2-(5-chloro-2-methylanilino)-N-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide

2-(5-chloro-2-methylanilino)-N-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide (PubChem CID 46137280) has the molecular formula C21H30ClN5O3S and a molecular weight of 468.02 g/mol. Its IUPAC name is 2-(5-chloro-2-methylanilino)-N-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-(5-chloro-2-methylanilino)-N-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide
• PubChem CID: 46137280
• Molecular Formula: C21H30ClN5O3S
• Molecular Weight: 468.02 g/mol
• Exact Mass: 467.18
• IUPAC Name: 2-(5-chloro-2-methylanilino)-N-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide
• SMILES: COCCN(CCC(=O)NCCN(C)C)C(=O)c1csc(Nc2cc(Cl)ccc2C)n1
• InChI: InChI=1S/C21H30ClN5O3S/c1-15-5-6-16(22)13-17(15)24-21-25-18(14-31-21)20(29)27(11-12-30-4)9-7-19(28)23-8-10-26(2)3/h5-6,13-14H,7-12H2,1-4H3,(H,23,28)(H,24,25)
• InChIKey: BVCWBXKTHRJATP-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.02
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methylanilino)-N-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-(5-chloro-2-methylanilino)-N-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide (CID 46137280) is 2-(5-chloro-2-methylanilino)-N-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-(5-chloro-2-methylanilino)-N-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-(5-chloro-2-methylanilino)-N-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide is COCCN(CCC(=O)NCCN(C)C)C(=O)c1csc(Nc2cc(Cl)ccc2C)n1.

What is the InChIKey of 2-(5-chloro-2-methylanilino)-N-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide?

The InChIKey is BVCWBXKTHRJATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN5O3S/c1-15-5-6-16(22)13-17(15)24-21-25-18(14-31-21)20(29)27(11-12-30-4)9-7-19(28)23-8-10-26(2)3/h5-6,13-14H,7-12H2,1-4H3,(H,23,28)(H,24,25).

What are the key properties of 2-(5-chloro-2-methylanilino)-N-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide?

2-(5-chloro-2-methylanilino)-N-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 468.02 g/mol, XLogP of 3.01, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-chloro-2-methylanilino)-N-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 46137280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).