2-(4-methoxyanilino)-N-[3-oxo-3-(pyridin-4-ylmethylamino)propyl]-1,3-thiazole-4-carboxamide

C20H21N5O3S — CID 42813235

IUPAC2-(4-methoxyanilino)-N-[3-oxo-3-(pyridin-4-ylmethylamino)propyl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(Nc2nc(C(=O)NCCC(=O)NCc3ccncc3)cs2)cc1
InChIInChI=1S/C20H21N5O3S/c1-28-16-4-2-15(3-5-16)24-20-25-17(13-29-20)19(27)22-11-8-18(26)23-12-14-6-9-21-10-7-14/h2-7,9-10,13H,8,11-12H2,1H3,(H,22,27)(H,23,26)(H,24,25)
InChIKeyCOCIDZDTMOJEMY-UHFFFAOYSA-N
MW411.49 g/mol
LogP2.73
Rot. Bonds9

About 2-(4-methoxyanilino)-N-[3-oxo-3-(pyridin-4-ylmethylamino)propyl]-1,3-thiazole-4-carboxamide

2-(4-methoxyanilino)-N-[3-oxo-3-(pyridin-4-ylmethylamino)propyl]-1,3-thiazole-4-carboxamide (PubChem CID 42813235) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is 2-(4-methoxyanilino)-N-[3-oxo-3-(pyridin-4-ylmethylamino)propyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(4-methoxyanilino)-N-[3-oxo-3-(pyridin-4-ylmethylamino)propyl]-1,3-thiazole-4-carboxamide
PubChem CID42813235
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC Name2-(4-methoxyanilino)-N-[3-oxo-3-(pyridin-4-ylmethylamino)propyl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(Nc2nc(C(=O)NCCC(=O)NCc3ccncc3)cs2)cc1
InChIInChI=1S/C20H21N5O3S/c1-28-16-4-2-15(3-5-16)24-20-25-17(13-29-20)19(27)22-11-8-18(26)23-12-14-6-9-21-10-7-14/h2-7,9-10,13H,8,11-12H2,1H3,(H,22,27)(H,23,26)(H,24,25)
InChIKeyCOCIDZDTMOJEMY-UHFFFAOYSA-N
XLogP2.73
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-(4-methoxyanilino)-N-[3-oxo-3-(pyridin-4-ylmethylamino)propyl]-1,3-thiazole-4-carboxamide with MolForge

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Related Compounds

2-(4-methoxyanilino)-N-[3-(2-methoxyethylamino)-3-oxopropyl]-1,3-thiazole-4-carboxamide
CID 42813234
2-anilino-N-(2-methoxyethyl)-N-[3-oxo-3-(pyridin-4-ylmethylamino)propyl]-1,3-thiazole-4-carboxamide
CID 42813370
2-(3,4-dimethoxyanilino)-N-[2-(4-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 16955399
N-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-2-(4-methoxyanilino)-1,3-thiazole-4-carboxamide
CID 42813224
2-(4-ethoxyanilino)-N-propyl-1,3-thiazole-4-carboxamide
CID 16954831
2-(3-methoxyanilino)-N-[3-oxo-3-(propan-2-ylamino)propyl]-1,3-thiazole-4-carboxamide
CID 42813598
N-(2-phenoxyethyl)-2-(pyridin-4-ylamino)-1,3-thiazole-4-carboxamide
CID 117088609
2-(4-methoxyanilino)-N-[2-(methylamino)propyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 120830754
N-[(4-methylphenyl)methyl]-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carboxamide
CID 16955220
N-[2-(4-methoxyphenyl)ethyl]-2-(pyrimidin-2-ylamino)-1,3-thiazole-4-carboxamide
CID 90505960
3-(4-methoxyphenoxy)-N-(pyridin-4-ylmethyl)propanamide
CID 110678375
N-(2-hydroxyethyl)-2-(4-methylanilino)-1,3-thiazole-4-carboxamide
CID 3978830

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyanilino)-N-[3-oxo-3-(pyridin-4-ylmethylamino)propyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(4-methoxyanilino)-N-[3-oxo-3-(pyridin-4-ylmethylamino)propyl]-1,3-thiazole-4-carboxamide (CID 42813235) is 2-(4-methoxyanilino)-N-[3-oxo-3-(pyridin-4-ylmethylamino)propyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(4-methoxyanilino)-N-[3-oxo-3-(pyridin-4-ylmethylamino)propyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(4-methoxyanilino)-N-[3-oxo-3-(pyridin-4-ylmethylamino)propyl]-1,3-thiazole-4-carboxamide is COc1ccc(Nc2nc(C(=O)NCCC(=O)NCc3ccncc3)cs2)cc1.
What is the InChIKey of 2-(4-methoxyanilino)-N-[3-oxo-3-(pyridin-4-ylmethylamino)propyl]-1,3-thiazole-4-carboxamide?
The InChIKey is COCIDZDTMOJEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S/c1-28-16-4-2-15(3-5-16)24-20-25-17(13-29-20)19(27)22-11-8-18(26)23-12-14-6-9-21-10-7-14/h2-7,9-10,13H,8,11-12H2,1H3,(H,22,27)(H,23,26)(H,24,25).
What are the key properties of 2-(4-methoxyanilino)-N-[3-oxo-3-(pyridin-4-ylmethylamino)propyl]-1,3-thiazole-4-carboxamide?
2-(4-methoxyanilino)-N-[3-oxo-3-(pyridin-4-ylmethylamino)propyl]-1,3-thiazole-4-carboxamide has a molecular weight of 411.49 g/mol, XLogP of 2.73, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyanilino)-N-[3-oxo-3-(pyridin-4-ylmethylamino)propyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 42813235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).