N-[4-[(1-methoxypropan-2-ylamino)methyl]-1,3-thiazol-2-yl]-3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzamide

C28H30N4O5S2 — CID 90655318

IUPACN-[4-[(1-methoxypropan-2-ylamino)methyl]-1,3-thiazol-2-yl]-3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzamide
SMILESCOCC(C)NCc1csc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(-c3ncccc3C)c2)n1
InChIInChI=1S/C28H30N4O5S2/c1-18-6-5-11-29-26(18)20-12-21(14-24(13-20)37-23-7-9-25(10-8-23)39(4,34)35)27(33)32-28-31-22(17-38-28)15-30-19(2)16-36-3/h5-14,17,19,30H,15-16H2,1-4H3,(H,31,32,33)
InChIKeyGXPZFRYBPOFRID-UHFFFAOYSA-N
MW566.71 g/mol
LogP5.09
Rot. Bonds11

About N-[4-[(1-methoxypropan-2-ylamino)methyl]-1,3-thiazol-2-yl]-3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzamide

N-[4-[(1-methoxypropan-2-ylamino)methyl]-1,3-thiazol-2-yl]-3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzamide (PubChem CID 90655318) has the molecular formula C28H30N4O5S2 and a molecular weight of 566.71 g/mol. Its IUPAC name is N-[4-[(1-methoxypropan-2-ylamino)methyl]-1,3-thiazol-2-yl]-3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzamide.

Molecular Properties

Compound NameN-[4-[(1-methoxypropan-2-ylamino)methyl]-1,3-thiazol-2-yl]-3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzamide
PubChem CID90655318
Molecular FormulaC28H30N4O5S2
Molecular Weight566.71 g/mol
Exact Mass566.17
IUPAC NameN-[4-[(1-methoxypropan-2-ylamino)methyl]-1,3-thiazol-2-yl]-3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzamide
SMILESCOCC(C)NCc1csc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(-c3ncccc3C)c2)n1
InChIInChI=1S/C28H30N4O5S2/c1-18-6-5-11-29-26(18)20-12-21(14-24(13-20)37-23-7-9-25(10-8-23)39(4,34)35)27(33)32-28-31-22(17-38-28)15-30-19(2)16-36-3/h5-14,17,19,30H,15-16H2,1-4H3,(H,31,32,33)
InChIKeyGXPZFRYBPOFRID-UHFFFAOYSA-N
XLogP5.09
TPSA119.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.71
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(1-methoxypropan-2-ylamino)methyl]-1,3-thiazol-2-yl]-3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzamide?
The IUPAC name of N-[4-[(1-methoxypropan-2-ylamino)methyl]-1,3-thiazol-2-yl]-3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzamide (CID 90655318) is N-[4-[(1-methoxypropan-2-ylamino)methyl]-1,3-thiazol-2-yl]-3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzamide.
What is the SMILES notation for N-[4-[(1-methoxypropan-2-ylamino)methyl]-1,3-thiazol-2-yl]-3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzamide?
The canonical SMILES for N-[4-[(1-methoxypropan-2-ylamino)methyl]-1,3-thiazol-2-yl]-3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzamide is COCC(C)NCc1csc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(-c3ncccc3C)c2)n1.
What is the InChIKey of N-[4-[(1-methoxypropan-2-ylamino)methyl]-1,3-thiazol-2-yl]-3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzamide?
The InChIKey is GXPZFRYBPOFRID-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O5S2/c1-18-6-5-11-29-26(18)20-12-21(14-24(13-20)37-23-7-9-25(10-8-23)39(4,34)35)27(33)32-28-31-22(17-38-28)15-30-19(2)16-36-3/h5-14,17,19,30H,15-16H2,1-4H3,(H,31,32,33).
What are the key properties of N-[4-[(1-methoxypropan-2-ylamino)methyl]-1,3-thiazol-2-yl]-3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzamide?
N-[4-[(1-methoxypropan-2-ylamino)methyl]-1,3-thiazol-2-yl]-3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzamide has a molecular weight of 566.71 g/mol, XLogP of 5.09, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1-methoxypropan-2-ylamino)methyl]-1,3-thiazol-2-yl]-3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzamide is sourced from PubChem (CID 90655318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).