4,6-dimethyl-2-[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl]sulfanylpyridine-3-carboxamide

C21H26N4O3S — CID 17445744

IUPAC4,6-dimethyl-2-[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl]sulfanylpyridine-3-carboxamide
SMILESCc1cc(C)c(C(N)=O)c(SC(C)C(=O)Nc2ccc(N3CCOCC3)cc2)n1
InChIInChI=1S/C21H26N4O3S/c1-13-12-14(2)23-21(18(13)19(22)26)29-15(3)20(27)24-16-4-6-17(7-5-16)25-8-10-28-11-9-25/h4-7,12,15H,8-11H2,1-3H3,(H2,22,26)(H,24,27)
InChIKeyYLLMZIOVOWVKJU-UHFFFAOYSA-N
MW414.53 g/mol
LogP2.75
Rot. Bonds6

About 4,6-dimethyl-2-[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl]sulfanylpyridine-3-carboxamide

4,6-dimethyl-2-[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl]sulfanylpyridine-3-carboxamide (PubChem CID 17445744) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is 4,6-dimethyl-2-[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl]sulfanylpyridine-3-carboxamide.

Molecular Properties

Compound Name4,6-dimethyl-2-[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl]sulfanylpyridine-3-carboxamide
PubChem CID17445744
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC Name4,6-dimethyl-2-[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl]sulfanylpyridine-3-carboxamide
SMILESCc1cc(C)c(C(N)=O)c(SC(C)C(=O)Nc2ccc(N3CCOCC3)cc2)n1
InChIInChI=1S/C21H26N4O3S/c1-13-12-14(2)23-21(18(13)19(22)26)29-15(3)20(27)24-16-4-6-17(7-5-16)25-8-10-28-11-9-25/h4-7,12,15H,8-11H2,1-3H3,(H2,22,26)(H,24,27)
InChIKeyYLLMZIOVOWVKJU-UHFFFAOYSA-N
XLogP2.75
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-2-[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl]sulfanylpyridine-3-carboxamide?
The IUPAC name of 4,6-dimethyl-2-[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl]sulfanylpyridine-3-carboxamide (CID 17445744) is 4,6-dimethyl-2-[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl]sulfanylpyridine-3-carboxamide.
What is the SMILES notation for 4,6-dimethyl-2-[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl]sulfanylpyridine-3-carboxamide?
The canonical SMILES for 4,6-dimethyl-2-[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl]sulfanylpyridine-3-carboxamide is Cc1cc(C)c(C(N)=O)c(SC(C)C(=O)Nc2ccc(N3CCOCC3)cc2)n1.
What is the InChIKey of 4,6-dimethyl-2-[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl]sulfanylpyridine-3-carboxamide?
The InChIKey is YLLMZIOVOWVKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-13-12-14(2)23-21(18(13)19(22)26)29-15(3)20(27)24-16-4-6-17(7-5-16)25-8-10-28-11-9-25/h4-7,12,15H,8-11H2,1-3H3,(H2,22,26)(H,24,27).
What are the key properties of 4,6-dimethyl-2-[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl]sulfanylpyridine-3-carboxamide?
4,6-dimethyl-2-[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl]sulfanylpyridine-3-carboxamide has a molecular weight of 414.53 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-2-[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl]sulfanylpyridine-3-carboxamide is sourced from PubChem (CID 17445744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).