6-[[4-[amino-(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]amino]-N-(3-hydroxypropyl)pyridine-3-carboxamide

C20H23N5O3S — CID 46943027

IUPAC6-[[4-[amino-(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]amino]-N-(3-hydroxypropyl)pyridine-3-carboxamide
SMILESCOc1ccc(C(N)c2csc(Nc3ccc(C(=O)NCCCO)cn3)n2)cc1
InChIInChI=1S/C20H23N5O3S/c1-28-15-6-3-13(4-7-15)18(21)16-12-29-20(24-16)25-17-8-5-14(11-23-17)19(27)22-9-2-10-26/h3-8,11-12,18,26H,2,9-10,21H2,1H3,(H,22,27)(H,23,24,25)
InChIKeyTUVLONYFSHPQKD-UHFFFAOYSA-N
MW413.50 g/mol
LogP2.45
Rot. Bonds9

About 6-[[4-[amino-(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]amino]-N-(3-hydroxypropyl)pyridine-3-carboxamide

6-[[4-[amino-(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]amino]-N-(3-hydroxypropyl)pyridine-3-carboxamide (PubChem CID 46943027) has the molecular formula C20H23N5O3S and a molecular weight of 413.50 g/mol. Its IUPAC name is 6-[[4-[amino-(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]amino]-N-(3-hydroxypropyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[[4-[amino-(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]amino]-N-(3-hydroxypropyl)pyridine-3-carboxamide
PubChem CID46943027
Molecular FormulaC20H23N5O3S
Molecular Weight413.50 g/mol
Exact Mass413.15
IUPAC Name6-[[4-[amino-(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]amino]-N-(3-hydroxypropyl)pyridine-3-carboxamide
SMILESCOc1ccc(C(N)c2csc(Nc3ccc(C(=O)NCCCO)cn3)n2)cc1
InChIInChI=1S/C20H23N5O3S/c1-28-15-6-3-13(4-7-15)18(21)16-12-29-20(24-16)25-17-8-5-14(11-23-17)19(27)22-9-2-10-26/h3-8,11-12,18,26H,2,9-10,21H2,1H3,(H,22,27)(H,23,24,25)
InChIKeyTUVLONYFSHPQKD-UHFFFAOYSA-N
XLogP2.45
TPSA122.39 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[amino-(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]amino]-N-(3-hydroxypropyl)pyridine-3-carboxamide?
The IUPAC name of 6-[[4-[amino-(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]amino]-N-(3-hydroxypropyl)pyridine-3-carboxamide (CID 46943027) is 6-[[4-[amino-(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]amino]-N-(3-hydroxypropyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-[[4-[amino-(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]amino]-N-(3-hydroxypropyl)pyridine-3-carboxamide?
The canonical SMILES for 6-[[4-[amino-(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]amino]-N-(3-hydroxypropyl)pyridine-3-carboxamide is COc1ccc(C(N)c2csc(Nc3ccc(C(=O)NCCCO)cn3)n2)cc1.
What is the InChIKey of 6-[[4-[amino-(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]amino]-N-(3-hydroxypropyl)pyridine-3-carboxamide?
The InChIKey is TUVLONYFSHPQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S/c1-28-15-6-3-13(4-7-15)18(21)16-12-29-20(24-16)25-17-8-5-14(11-23-17)19(27)22-9-2-10-26/h3-8,11-12,18,26H,2,9-10,21H2,1H3,(H,22,27)(H,23,24,25).
What are the key properties of 6-[[4-[amino-(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]amino]-N-(3-hydroxypropyl)pyridine-3-carboxamide?
6-[[4-[amino-(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]amino]-N-(3-hydroxypropyl)pyridine-3-carboxamide has a molecular weight of 413.50 g/mol, XLogP of 2.45, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[amino-(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]amino]-N-(3-hydroxypropyl)pyridine-3-carboxamide is sourced from PubChem (CID 46943027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).