5-[[4-[2-(dimethylamino)ethoxy]benzoyl]amino]-2-(4-methoxyanilino)-1,3-thiazole-4-carboxamide

C22H25N5O4S — CID 59453501

IUPAC5-[[4-[2-(dimethylamino)ethoxy]benzoyl]amino]-2-(4-methoxyanilino)-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(Nc2nc(C(N)=O)c(NC(=O)c3ccc(OCCN(C)C)cc3)s2)cc1
InChIInChI=1S/C22H25N5O4S/c1-27(2)12-13-31-17-8-4-14(5-9-17)20(29)26-21-18(19(23)28)25-22(32-21)24-15-6-10-16(30-3)11-7-15/h4-11H,12-13H2,1-3H3,(H2,23,28)(H,24,25)(H,26,29)
InChIKeyLPZNCLRSMSUCDG-UHFFFAOYSA-N
MW455.54 g/mol
LogP3.19
Rot. Bonds10

About 5-[[4-[2-(dimethylamino)ethoxy]benzoyl]amino]-2-(4-methoxyanilino)-1,3-thiazole-4-carboxamide

5-[[4-[2-(dimethylamino)ethoxy]benzoyl]amino]-2-(4-methoxyanilino)-1,3-thiazole-4-carboxamide (PubChem CID 59453501) has the molecular formula C22H25N5O4S and a molecular weight of 455.54 g/mol. Its IUPAC name is 5-[[4-[2-(dimethylamino)ethoxy]benzoyl]amino]-2-(4-methoxyanilino)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-[[4-[2-(dimethylamino)ethoxy]benzoyl]amino]-2-(4-methoxyanilino)-1,3-thiazole-4-carboxamide
PubChem CID59453501
Molecular FormulaC22H25N5O4S
Molecular Weight455.54 g/mol
Exact Mass455.16
IUPAC Name5-[[4-[2-(dimethylamino)ethoxy]benzoyl]amino]-2-(4-methoxyanilino)-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(Nc2nc(C(N)=O)c(NC(=O)c3ccc(OCCN(C)C)cc3)s2)cc1
InChIInChI=1S/C22H25N5O4S/c1-27(2)12-13-31-17-8-4-14(5-9-17)20(29)26-21-18(19(23)28)25-22(32-21)24-15-6-10-16(30-3)11-7-15/h4-11H,12-13H2,1-3H3,(H2,23,28)(H,24,25)(H,26,29)
InChIKeyLPZNCLRSMSUCDG-UHFFFAOYSA-N
XLogP3.19
TPSA118.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(dimethylamino)ethoxy]benzoyl]amino]-2-(4-methoxyanilino)-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-[[4-[2-(dimethylamino)ethoxy]benzoyl]amino]-2-(4-methoxyanilino)-1,3-thiazole-4-carboxamide (CID 59453501) is 5-[[4-[2-(dimethylamino)ethoxy]benzoyl]amino]-2-(4-methoxyanilino)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-[[4-[2-(dimethylamino)ethoxy]benzoyl]amino]-2-(4-methoxyanilino)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-[[4-[2-(dimethylamino)ethoxy]benzoyl]amino]-2-(4-methoxyanilino)-1,3-thiazole-4-carboxamide is COc1ccc(Nc2nc(C(N)=O)c(NC(=O)c3ccc(OCCN(C)C)cc3)s2)cc1.
What is the InChIKey of 5-[[4-[2-(dimethylamino)ethoxy]benzoyl]amino]-2-(4-methoxyanilino)-1,3-thiazole-4-carboxamide?
The InChIKey is LPZNCLRSMSUCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4S/c1-27(2)12-13-31-17-8-4-14(5-9-17)20(29)26-21-18(19(23)28)25-22(32-21)24-15-6-10-16(30-3)11-7-15/h4-11H,12-13H2,1-3H3,(H2,23,28)(H,24,25)(H,26,29).
What are the key properties of 5-[[4-[2-(dimethylamino)ethoxy]benzoyl]amino]-2-(4-methoxyanilino)-1,3-thiazole-4-carboxamide?
5-[[4-[2-(dimethylamino)ethoxy]benzoyl]amino]-2-(4-methoxyanilino)-1,3-thiazole-4-carboxamide has a molecular weight of 455.54 g/mol, XLogP of 3.19, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-(dimethylamino)ethoxy]benzoyl]amino]-2-(4-methoxyanilino)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59453501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).