4-[(5-methyl-1,3-thiazol-2-yl)amino]-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide

C26H26N4O2S2 — CID 127033254

IUPAC4-[(5-methyl-1,3-thiazol-2-yl)amino]-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide
SMILESCc1cnc(Nc2ccc(C(=O)NCC3(c4nc(-c5ccccc5)cs4)CCOCC3)cc2)s1
InChIInChI=1S/C26H26N4O2S2/c1-18-15-27-25(34-18)29-21-9-7-20(8-10-21)23(31)28-17-26(11-13-32-14-12-26)24-30-22(16-33-24)19-5-3-2-4-6-19/h2-10,15-16H,11-14,17H2,1H3,(H,27,29)(H,28,31)
InChIKeyVVZNSCPLTOMWLM-UHFFFAOYSA-N
MW490.65 g/mol
LogP5.80
Rot. Bonds7

About 4-[(5-methyl-1,3-thiazol-2-yl)amino]-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide

4-[(5-methyl-1,3-thiazol-2-yl)amino]-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide (PubChem CID 127033254) has the molecular formula C26H26N4O2S2 and a molecular weight of 490.65 g/mol. Its IUPAC name is 4-[(5-methyl-1,3-thiazol-2-yl)amino]-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide.

Molecular Properties

Compound Name4-[(5-methyl-1,3-thiazol-2-yl)amino]-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide
PubChem CID127033254
Molecular FormulaC26H26N4O2S2
Molecular Weight490.65 g/mol
Exact Mass490.15
IUPAC Name4-[(5-methyl-1,3-thiazol-2-yl)amino]-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide
SMILESCc1cnc(Nc2ccc(C(=O)NCC3(c4nc(-c5ccccc5)cs4)CCOCC3)cc2)s1
InChIInChI=1S/C26H26N4O2S2/c1-18-15-27-25(34-18)29-21-9-7-20(8-10-21)23(31)28-17-26(11-13-32-14-12-26)24-30-22(16-33-24)19-5-3-2-4-6-19/h2-10,15-16H,11-14,17H2,1H3,(H,27,29)(H,28,31)
InChIKeyVVZNSCPLTOMWLM-UHFFFAOYSA-N
XLogP5.80
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.65
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-1,3-thiazol-2-yl)amino]-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide?
The IUPAC name of 4-[(5-methyl-1,3-thiazol-2-yl)amino]-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide (CID 127033254) is 4-[(5-methyl-1,3-thiazol-2-yl)amino]-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide.
What is the SMILES notation for 4-[(5-methyl-1,3-thiazol-2-yl)amino]-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide?
The canonical SMILES for 4-[(5-methyl-1,3-thiazol-2-yl)amino]-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide is Cc1cnc(Nc2ccc(C(=O)NCC3(c4nc(-c5ccccc5)cs4)CCOCC3)cc2)s1.
What is the InChIKey of 4-[(5-methyl-1,3-thiazol-2-yl)amino]-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide?
The InChIKey is VVZNSCPLTOMWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2S2/c1-18-15-27-25(34-18)29-21-9-7-20(8-10-21)23(31)28-17-26(11-13-32-14-12-26)24-30-22(16-33-24)19-5-3-2-4-6-19/h2-10,15-16H,11-14,17H2,1H3,(H,27,29)(H,28,31).
What are the key properties of 4-[(5-methyl-1,3-thiazol-2-yl)amino]-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide?
4-[(5-methyl-1,3-thiazol-2-yl)amino]-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide has a molecular weight of 490.65 g/mol, XLogP of 5.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-1,3-thiazol-2-yl)amino]-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide is sourced from PubChem (CID 127033254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).