[2-[[(5,6-dimethyl-3-pyridinyl)-hydroxymethyl]amino]-4-(furan-2-yl)-1,3-thiazol-5-yl]-(oxan-4-yl)methanone

C21H23N3O4S — CID 130473974

IUPAC[2-[[(5,6-dimethyl-3-pyridinyl)-hydroxymethyl]amino]-4-(furan-2-yl)-1,3-thiazol-5-yl]-(oxan-4-yl)methanone
SMILESCc1cc(C(O)Nc2nc(-c3ccco3)c(C(=O)C3CCOCC3)s2)cnc1C
InChIInChI=1S/C21H23N3O4S/c1-12-10-15(11-22-13(12)2)20(26)24-21-23-17(16-4-3-7-28-16)19(29-21)18(25)14-5-8-27-9-6-14/h3-4,7,10-11,14,20,26H,5-6,8-9H2,1-2H3,(H,23,24)
InChIKeyGCPTZOFAALECKJ-UHFFFAOYSA-N
MW413.50 g/mol
LogP4.13
Rot. Bonds6

About [2-[[(5,6-dimethyl-3-pyridinyl)-hydroxymethyl]amino]-4-(furan-2-yl)-1,3-thiazol-5-yl]-(oxan-4-yl)methanone

[2-[[(5,6-dimethyl-3-pyridinyl)-hydroxymethyl]amino]-4-(furan-2-yl)-1,3-thiazol-5-yl]-(oxan-4-yl)methanone (PubChem CID 130473974) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is [2-[[(5,6-dimethyl-3-pyridinyl)-hydroxymethyl]amino]-4-(furan-2-yl)-1,3-thiazol-5-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[2-[[(5,6-dimethyl-3-pyridinyl)-hydroxymethyl]amino]-4-(furan-2-yl)-1,3-thiazol-5-yl]-(oxan-4-yl)methanone
PubChem CID130473974
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name[2-[[(5,6-dimethyl-3-pyridinyl)-hydroxymethyl]amino]-4-(furan-2-yl)-1,3-thiazol-5-yl]-(oxan-4-yl)methanone
SMILESCc1cc(C(O)Nc2nc(-c3ccco3)c(C(=O)C3CCOCC3)s2)cnc1C
InChIInChI=1S/C21H23N3O4S/c1-12-10-15(11-22-13(12)2)20(26)24-21-23-17(16-4-3-7-28-16)19(29-21)18(25)14-5-8-27-9-6-14/h3-4,7,10-11,14,20,26H,5-6,8-9H2,1-2H3,(H,23,24)
InChIKeyGCPTZOFAALECKJ-UHFFFAOYSA-N
XLogP4.13
TPSA97.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[4-(furan-2-yl)-2-(methylamino)-1,3-thiazol-5-yl]-(oxan-4-yl)methanone
CID 87218284
5-ethyl-N-[4-(furan-2-yl)-5-(oxane-4-carbonyl)-1,3-thiazol-2-yl]-6-methylpyridine-3-carboxamide
CID 88590186
N-[4-(furan-2-yl)-5-(oxane-4-carbonyl)-1,3-thiazol-2-yl]oxolane-2-carboxamide
CID 23144496
N-[4-(furan-2-yl)-5-(oxane-4-carbonyl)-1,3-thiazol-2-yl]pyridine-3-carboxamide
CID 23144538
5-acetyl-N-[4-(furan-2-yl)-5-[hydroxy(oxan-4-yl)methyl]-1,3-thiazol-2-yl]-6-methylpyridine-3-carboxamide
CID 130474004
N-[4-(furan-2-yl)-5-(oxane-4-carbonyl)-1,3-thiazol-2-yl]-1,2-oxazole-5-carboxamide
CID 23144117
N-[4-(furan-2-yl)-5-(oxane-4-carbonyl)-1,3-thiazol-2-yl]-2-pyrrolidin-1-ylacetamide
CID 23144422
2-ethyl-N-[4-(furan-2-yl)-5-(oxane-4-carbonyl)-1,3-thiazol-2-yl]-3,4-dihydropyridine-5-carboxamide
CID 88573620
2-[3-(dimethylamino)pyrrolidin-1-yl]-N-[4-(furan-2-yl)-5-(oxane-4-carbonyl)-1,3-thiazol-2-yl]acetamide
CID 23144359
(Z)-5-fluoro-N-[4-(furan-2-yl)-5-(oxane-4-carbonyl)-1,3-thiazol-2-yl]-2-methylidenehept-3-enamide
CID 129215810
N-[4-(furan-2-yl)-5-(oxane-4-carbonyl)-1,3-thiazol-2-yl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide
CID 23144172
[4-(furan-2-yl)-5-(4-methoxycyclohexanecarbonyl)-1,3-thiazol-2-yl]carbamic acid
CID 87218339

Frequently Asked Questions

What is the IUPAC name of [2-[[(5,6-dimethyl-3-pyridinyl)-hydroxymethyl]amino]-4-(furan-2-yl)-1,3-thiazol-5-yl]-(oxan-4-yl)methanone?
The IUPAC name of [2-[[(5,6-dimethyl-3-pyridinyl)-hydroxymethyl]amino]-4-(furan-2-yl)-1,3-thiazol-5-yl]-(oxan-4-yl)methanone (CID 130473974) is [2-[[(5,6-dimethyl-3-pyridinyl)-hydroxymethyl]amino]-4-(furan-2-yl)-1,3-thiazol-5-yl]-(oxan-4-yl)methanone.
What is the SMILES notation for [2-[[(5,6-dimethyl-3-pyridinyl)-hydroxymethyl]amino]-4-(furan-2-yl)-1,3-thiazol-5-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [2-[[(5,6-dimethyl-3-pyridinyl)-hydroxymethyl]amino]-4-(furan-2-yl)-1,3-thiazol-5-yl]-(oxan-4-yl)methanone is Cc1cc(C(O)Nc2nc(-c3ccco3)c(C(=O)C3CCOCC3)s2)cnc1C.
What is the InChIKey of [2-[[(5,6-dimethyl-3-pyridinyl)-hydroxymethyl]amino]-4-(furan-2-yl)-1,3-thiazol-5-yl]-(oxan-4-yl)methanone?
The InChIKey is GCPTZOFAALECKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-12-10-15(11-22-13(12)2)20(26)24-21-23-17(16-4-3-7-28-16)19(29-21)18(25)14-5-8-27-9-6-14/h3-4,7,10-11,14,20,26H,5-6,8-9H2,1-2H3,(H,23,24).
What are the key properties of [2-[[(5,6-dimethyl-3-pyridinyl)-hydroxymethyl]amino]-4-(furan-2-yl)-1,3-thiazol-5-yl]-(oxan-4-yl)methanone?
[2-[[(5,6-dimethyl-3-pyridinyl)-hydroxymethyl]amino]-4-(furan-2-yl)-1,3-thiazol-5-yl]-(oxan-4-yl)methanone has a molecular weight of 413.50 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(5,6-dimethyl-3-pyridinyl)-hydroxymethyl]amino]-4-(furan-2-yl)-1,3-thiazol-5-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 130473974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).